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Mandar Kulkarni
, …
Massimiliano Bonomi
15
Oct 3
EMMIVOX tutorial syntax
Hi, It seems like the EMMIVOX action is not recognized by PLUMED. This means one or the following: -
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EMMIVOX tutorial syntax
Hi, It seems like the EMMIVOX action is not recognized by PLUMED. This means one or the following: -
Oct 3
Blue Schmitz
2
Oct 2
partial tempering ERROR: params not found 5 18_ 20 21 9 CT N H
Hi, I solved this, it was an error with my script. Blue Schmitz schrieb am Montag, 29. September 2025
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partial tempering ERROR: params not found 5 18_ 20 21 9 CT N H
Hi, I solved this, it was an error with my script. Blue Schmitz schrieb am Montag, 29. September 2025
Oct 2
Blue Schmitz
Oct 2
Partial tempering changes charge of protein?
Hey everyone, I am trying to set up HREX MD simulations following this tutorial: https://www.plumed-
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Partial tempering changes charge of protein?
Hey everyone, I am trying to set up HREX MD simulations following this tutorial: https://www.plumed-
Oct 2
Mariana Yoshinaga
,
Michele Invernizzi
2
Sep 30
Clarification on 1D reweighting from a 2D metadynamics simulation
Hi Mariana, Yes this is correct and makes sense. However, notice that if you bias is still moving a
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Clarification on 1D reweighting from a 2D metadynamics simulation
Hi Mariana, Yes this is correct and makes sense. However, notice that if you bias is still moving a
Sep 30
Olivia Fisher
,
Michele Invernizzi
2
Sep 30
OPES with Deep-TDA CV- sampling both CVs
Hi Olivia, Maybe you could try to split the problem into smaller pieces, and first focus on making
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OPES with Deep-TDA CV- sampling both CVs
Hi Olivia, Maybe you could try to split the problem into smaller pieces, and first focus on making
Sep 30
Nick Herringer
Sep 29
macOS-13 CI test issues
Hello all, I'm trying to prepare a PLUMED module for PR, but I'm having some trouble with the
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macOS-13 CI test issues
Hello all, I'm trying to prepare a PLUMED module for PR, but I'm having some trouble with the
Sep 29
Sriram Vignesh AK
Sep 29
Metadynamics using plumed + ipi
Hello everyone, I am trying to estimate quantum free energy barrier for an isomerization process
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Metadynamics using plumed + ipi
Hello everyone, I am trying to estimate quantum free energy barrier for an isomerization process
Sep 29
Kaiyuan Song
Sep 29
DRR abnormally writing state file slows down the simulation speed
Hi, I'm trying to use the wtm-eabf method, but the eabf/DRR keeps writing state files when the MD
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DRR abnormally writing state file slows down the simulation speed
Hi, I'm trying to use the wtm-eabf method, but the eabf/DRR keeps writing state files when the MD
Sep 29
Sara
, …
Blue Schmitz
4
Sep 29
problem in scaling th processed.top using partial_tempering
Hi, how exactly did you fix the issue? I am running into the same problem and could not fix it yet.
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problem in scaling th processed.top using partial_tempering
Hi, how exactly did you fix the issue? I am running into the same problem and could not fix it yet.
Sep 29
Sriram Vignesh AK
Sep 29
Metadynamics i-pi+PLUMED
Hi all, I am trying to estimate quantum free energy barrier for an isomerization process using i-pi
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Metadynamics i-pi+PLUMED
Hi all, I am trying to estimate quantum free energy barrier for an isomerization process using i-pi
Sep 29
Wayne Liang
,
Giovanni Bussi
2
Sep 21
Plumed H-REMD with Gromacs2025 on RTX5080
Hi! Unfortunately we didn't have time yet to port the REST2 implementation to newer gromacs
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Plumed H-REMD with Gromacs2025 on RTX5080
Hi! Unfortunately we didn't have time yet to port the REST2 implementation to newer gromacs
Sep 21
Jay Shah
,
Gareth Tribello
5
Sep 21
Restrain a cluster in z-axis
This is really helpful. Thanks a lot Gareth !! Best, Jay On Tuesday, 16 September 2025 at 04:35:13
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Restrain a cluster in z-axis
This is really helpful. Thanks a lot Gareth !! Best, Jay On Tuesday, 16 September 2025 at 04:35:13
Sep 21
Wayne Liang
Sep 21
REST2 with Gromacs2025/2024.6
Hello all, I was trying to run REST2 with Gromacs on RTX5080 cards. However, none of the following
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REST2 with Gromacs2025/2024.6
Hello all, I was trying to run REST2 with Gromacs on RTX5080 cards. However, none of the following
Sep 21
Niklas Doering
, …
Wayne Liang
3
Sep 21
PLUMED support for GROMACS 2025/RTX 50-series GPU issues
My understanding is that many plumed functionalities do not support yet by gromacs2025.x I am running
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PLUMED support for GROMACS 2025/RTX 50-series GPU issues
My understanding is that many plumed functionalities do not support yet by gromacs2025.x I am running
Sep 21
Arthur France-Lanord
,
Gareth Tribello
3
Sep 21
Plumed 2.10 - slicing a CV array
Great, thanks! Arthur On Thursday, September 18, 2025 at 12:20:00 PM UTC+2 Gareth Tribello wrote: You
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Plumed 2.10 - slicing a CV array
Great, thanks! Arthur On Thursday, September 18, 2025 at 12:20:00 PM UTC+2 Gareth Tribello wrote: You
Sep 21
孟令屾
Sep 21
Question about possible issues in GPATH documentation (expressions for s and z)
Dear PLUMED developers and users, I am writing to ask about a possible issue in the GPATH
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Question about possible issues in GPATH documentation (expressions for s and z)
Dear PLUMED developers and users, I am writing to ask about a possible issue in the GPATH
Sep 21
Arthur France-Lanord
,
Gareth Tribello
4
Sep 21
Switching function on DISTANCES components
OK good to know, perhaps it's time to switch to 2.10 then! Arthur On Wednesday, September 17,
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Switching function on DISTANCES components
OK good to know, perhaps it's time to switch to 2.10 then! Arthur On Wednesday, September 17,
Sep 21
jamesm...@gmail.com
,
Gareth Tribello
4
Sep 15
2.10a breaks TORSION for angle on plane
To clarify, I see that it has VECTORA and VECTORB down at bottom where the variables are defined, but
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2.10a breaks TORSION for angle on plane
To clarify, I see that it has VECTORA and VECTORB down at bottom where the variables are defined, but
Sep 15
Oliver Stueker
,
Giovanni Bussi
5
Sep 11
Updated Python wrapper on PyPI
Good. Please note that python wrappers and plumed libraries are cross compatible. You can use python
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Updated Python wrapper on PyPI
Good. Please note that python wrappers and plumed libraries are cross compatible. You can use python
Sep 11
Munazzah Ansari
,
Giovanni Bussi
2
Aug 14
Replica Exchange Acceptance Issue on Different GPUs
Hello I would suggest trying to take a diff of the log files in the different runs. It is possibile
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Replica Exchange Acceptance Issue on Different GPUs
Hello I would suggest trying to take a diff of the log files in the different runs. It is possibile
Aug 14
Hu Li
2
Aug 10
On issues about xyz format of plumed driver
Dear all: Sorry to bother again, this is my answer as a mark for my dumb mistake. I have always known
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On issues about xyz format of plumed driver
Dear all: Sorry to bother again, this is my answer as a mark for my dumb mistake. I have always known
Aug 10
John Hymel
,
Gareth Tribello
3
Jul 25
Shared Coordination Number
Gareth, This helps a lot! I was able to get this to work using Plumed-driver (when using the Plumed
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Shared Coordination Number
Gareth, This helps a lot! I was able to get this to work using Plumed-driver (when using the Plumed
Jul 25
Mo
,
Omar Valsson
2
Jul 21
plumed + vasp + lammps not printing values to colvar or hills
Hello, Try to add the FLUSH action to your PLUMED input file: https://www.plumed.org/doc-v2.9/user-
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plumed + vasp + lammps not printing values to colvar or hills
Hello, Try to add the FLUSH action to your PLUMED input file: https://www.plumed.org/doc-v2.9/user-
Jul 21
joan.c...@gmail.com
,
Giovanni Bussi
2
Jul 10
Get element from MD engine
Hi! No it is not. We have no API actually to pass the names from the MD code to PLUMED, so currently
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Get element from MD engine
Hi! No it is not. We have no API actually to pass the names from the MD code to PLUMED, so currently
Jul 10
marcel...@gmail.com
,
alx.th...@gmail.com
4
Jun 28
Deriving initial guess for BARRIER
Hi Marcelo, thank you for the clarification! With this context, why are you not just using CV1: COM
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Deriving initial guess for BARRIER
Hi Marcelo, thank you for the clarification! With this context, why are you not just using CV1: COM
Jun 28
SHRAVANI NETHI
Jun 20
SMAC analysis on Plumed
Dear Plumed Users,, I am trying to do SMAC analysis on my system. When I tried to run the code, I am
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SMAC analysis on Plumed
Dear Plumed Users,, I am trying to do SMAC analysis on my system. When I tried to run the code, I am
Jun 20
joan.c...@gmail.com
2
Jun 18
RMSD trouble
**[SOLVED]** Turns out that trjconv resets the atom numbers so that they start at 1 and are
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RMSD trouble
**[SOLVED]** Turns out that trjconv resets the atom numbers so that they start at 1 and are
Jun 18
Gourav Chakraborty
Jun 15
Plumed error with PESMD
Hello Everyone, I am trying to perform a test PESMD run with plumed, this was my input script:
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Plumed error with PESMD
Hello Everyone, I am trying to perform a test PESMD run with plumed, this was my input script:
Jun 15
Wei Zhang
, …
Gourav Chakraborty
11
Jun 12
Why FES calculated from meta-eabf is not smooth as that from WT-meta?
Hello Everyone, I tried one particular change in the WT-Meta-eABF code, please tell me if I am wrong
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Why FES calculated from meta-eabf is not smooth as that from WT-meta?
Hello Everyone, I tried one particular change in the WT-Meta-eABF code, please tell me if I am wrong
Jun 12
Gourav Chakraborty
, …
Istvan Kolossvary
12
Jun 11
drr is not recognized during eABF plumed
You have to specify a restart drrstate file in the DRR action and put RESTART at the top of the
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drr is not recognized during eABF plumed
You have to specify a restart drrstate file in the DRR action and put RESTART at the top of the
Jun 11