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Max Jack
,
Giovanni Bussi
3
Mar 17
MOLINFO-killing python interpreter
Hi Giovanni, Thanks for your explanation. I rechecked my .dat file and the 'plumed driver'
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MOLINFO-killing python interpreter
Hi Giovanni, Thanks for your explanation. I rechecked my .dat file and the 'plumed driver'
Mar 17
Hang LYU
, …
Paramvir Ahlawat
23
Mar 16
A question about how to define the Debye form of structure factor as a collective variable in plumed
cool cool go ahead, other CVs also work, metaD or other biased simulation can definitely reveal many
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A question about how to define the Debye form of structure factor as a collective variable in plumed
cool cool go ahead, other CVs also work, metaD or other biased simulation can definitely reveal many
Mar 16
Sangita Kachhap
Mar 15
system is looking for a value outside the grid along the 0
I am new to Metadynamics, using PLUMED 2.6.2 + GROMACS 2020.4-GPU Bellow is my plumed.dat file:
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system is looking for a value outside the grid along the 0
I am new to Metadynamics, using PLUMED 2.6.2 + GROMACS 2020.4-GPU Bellow is my plumed.dat file:
Mar 15
Romeo Kidzii
Mar 14
BUY PSYCHEDELICS ONLINE
https://denvershrooms.net/index.php/product/buy-a-magic-mushrooms-strain-online/ https://
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BUY PSYCHEDELICS ONLINE
https://denvershrooms.net/index.php/product/buy-a-magic-mushrooms-strain-online/ https://
Mar 14
Romeo Kidzii
Mar 13
BUY MAGIC MUSHROOMS
https://denvershrooms.net/index.php/product/buy-a-magic-mushrooms-strain-online/ https://
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BUY MAGIC MUSHROOMS
https://denvershrooms.net/index.php/product/buy-a-magic-mushrooms-strain-online/ https://
Mar 13
Andy Wang
2
Mar 12
Multi-walker MetaD with AMBER
Just to add one more question. When I checked the output file, I saw 10 hill files are generated with
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Multi-walker MetaD with AMBER
Just to add one more question. When I checked the output file, I saw 10 hill files are generated with
Mar 12
summer houston
, …
Donkiss Zidane
29
Mar 12
OpenMM+PLUMED Metadynamics (Particle coordinate is NaN )
If you're interested in exploring the world of psychedelic mushrooms, you may be wondering if
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OpenMM+PLUMED Metadynamics (Particle coordinate is NaN )
If you're interested in exploring the world of psychedelic mushrooms, you may be wondering if
Mar 12
ANTONIO LAUS
, …
Donkiss Zidane
6
Mar 12
Help with FES interpretation from OPES_METAD
If you're interested in exploring the world of psychedelic mushrooms, you may be wondering if
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Help with FES interpretation from OPES_METAD
If you're interested in exploring the world of psychedelic mushrooms, you may be wondering if
Mar 12
Billy Noonan
, …
Donkiss Zidane
8
Mar 12
Improved exchange rate by BE-MetaD-WTE when reducing biasfactor to 1
If you're interested in exploring the world of psychedelic mushrooms, you may be wondering if
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Improved exchange rate by BE-MetaD-WTE when reducing biasfactor to 1
If you're interested in exploring the world of psychedelic mushrooms, you may be wondering if
Mar 12
Donkiss Zidane
Mar 12
ECSTACY PILLS FOR SALE NEAR ME | K2 SHEET FOR SALE ONLINE
If you're interested in exploring the world of psychedelic mushrooms, you may be wondering if
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ECSTACY PILLS FOR SALE NEAR ME | K2 SHEET FOR SALE ONLINE
If you're interested in exploring the world of psychedelic mushrooms, you may be wondering if
Mar 12
Troy Johnson
Mar 12
BUY GALACTIC GUMMIES ONLINE
Mushrooms contain macronutrients that support a healthy immune system. According to the Mushroom
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BUY GALACTIC GUMMIES ONLINE
Mushrooms contain macronutrients that support a healthy immune system. According to the Mushroom
Mar 12
Massimo Bocus
, …
Donkiss Zidane
5
Mar 12
Implementing complex CVs in PLUMED
If you're interested in exploring the world of psychedelic mushrooms, you may be wondering if
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Implementing complex CVs in PLUMED
If you're interested in exploring the world of psychedelic mushrooms, you may be wondering if
Mar 12
Andrea Ciccolo
,
Giovanni Bussi
6
Mar 12
Error mdrun with Metadynamics
Ops, with code optimization we cannot see anything in the trace. To me this is very weird, it should
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Error mdrun with Metadynamics
Ops, with code optimization we cannot see anything in the trace. To me this is very weird, it should
Mar 12
ANTONIO LAUS
,
Enrico Trizio
2
Mar 11
DeepTDA tips and doubts
Ciao Antonio, can you please provide some more details on how you trained the CV? (how much and what
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DeepTDA tips and doubts
Ciao Antonio, can you please provide some more details on how you trained the CV? (how much and what
Mar 11
Nitesh Mani
,
Giovanni Bussi
3
Mar 8
Unable to execute the Plumed with gromacs
It looks like you are using a non-patched version of gromacs. Please verify that you followed all the
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Unable to execute the Plumed with gromacs
It looks like you are using a non-patched version of gromacs. Please verify that you followed all the
Mar 8
David Lim
Mar 7
Metadynamics convergence for a two-well diffusion problem
Dear community, I am simulating diffusion of H atoms on a Si surface using well-tempered metadynamics
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Metadynamics convergence for a two-well diffusion problem
Dear community, I am simulating diffusion of H atoms on a Si surface using well-tempered metadynamics
Mar 7
Marlo Zorman
,
Danai Kotzampasi
2
Mar 7
Multiwalker metadynamics stalls but does not crash
Dear Marlo, I had the same problem. Did you find any explanation to this? Thank you in advance Danai
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Multiwalker metadynamics stalls but does not crash
Dear Marlo, I had the same problem. Did you find any explanation to this? Thank you in advance Danai
Mar 7
Luca SAGRESTI
Mar 6
PBMetaD with Partition Families
Dear developers, I was using PBMetaD together with partition families (PF) in plumed v2.9 I noted
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PBMetaD with Partition Families
Dear developers, I was using PBMetaD together with partition families (PF) in plumed v2.9 I noted
Mar 6
casalini...@gmail.com
,
Michele Invernizzi
3
Mar 5
Computing deltaF (with error bar) after reweighting
Dear Michele, thanks a lot for your suggestions! They helped me to achieve clearer overview. Best,
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Computing deltaF (with error bar) after reweighting
Dear Michele, thanks a lot for your suggestions! They helped me to achieve clearer overview. Best,
Mar 5
Lv Wade
2
Feb 28
strange behaviors of path collective variable
Sorry, I have figured it out that my refpath.pdb was not updated correctly according to my update of
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strange behaviors of path collective variable
Sorry, I have figured it out that my refpath.pdb was not updated correctly according to my update of
Feb 28
Billy Noonan
Feb 27
Regenerating HILLS files
Dear All, Would it be possible to regenerate the HILLS files in a BE-MetaD simulation using only the
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Regenerating HILLS files
Dear All, Would it be possible to regenerate the HILLS files in a BE-MetaD simulation using only the
Feb 27
Andy Wang
,
Gareth Tribello
3
Feb 26
cannot backup file fes maximum number of backup is 101
Gareth, Thanks for the help! This did the trick. Bests, Andy On Mon, Feb 26, 2024 at 2:37 AM Gareth
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cannot backup file fes maximum number of backup is 101
Gareth, Thanks for the help! This did the trick. Bests, Andy On Mon, Feb 26, 2024 at 2:37 AM Gareth
Feb 26
John Hymel
Feb 26
LWALLS with flexible AT argument
Dear Plumed Community, I am trying to implement Rowley and Roux's FIRES (flexible inner region
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LWALLS with flexible AT argument
Dear Plumed Community, I am trying to implement Rowley and Roux's FIRES (flexible inner region
Feb 26
Omar Valsson
, …
Billy Noonan
3
Feb 25
Re: [plumed-users] PRINT command with STRIDE=1 - skips the first frame?
Dear All, I apologise for the confusion - writing back to confirm that it was my VMD script in TCL
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Re: [plumed-users] PRINT command with STRIDE=1 - skips the first frame?
Dear All, I apologise for the confusion - writing back to confirm that it was my VMD script in TCL
Feb 25
Jesse Hall
,
Michele Invernizzi
7
Feb 21
Error when running OPES
ok, this looks like a bug, thanks for sharing, I will fix it so that it behaves in the same way as
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Error when running OPES
ok, this looks like a bug, thanks for sharing, I will fix it so that it behaves in the same way as
Feb 21
Star
Feb 20
Ask for help regarding the usage of ENVIRONMENTSIMILARITY
Hi everyone, I want to use ENVIRONMENTSIMILARITY as a CV to work. However, I have some questions and
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Ask for help regarding the usage of ENVIRONMENTSIMILARITY
Hi everyone, I want to use ENVIRONMENTSIMILARITY as a CV to work. However, I have some questions and
Feb 20
Brian Guthrie
2
Feb 20
groamcs-plumed docker?
My conda only seems to load the cpu pytorch. Anyone see this same problem From: Brian Guthrie Sent:
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groamcs-plumed docker?
My conda only seems to load the cpu pytorch. Anyone see this same problem From: Brian Guthrie Sent:
Feb 20
PRADIPTA KUMAR DAS
Feb 19
Applying switching function to the lowest of a multicolvar
Dear all, I am using plumed2.7 along with gromacs 2020.6 to observe saltbridge interaction of
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Applying switching function to the lowest of a multicolvar
Dear all, I am using plumed2.7 along with gromacs 2020.6 to observe saltbridge interaction of
Feb 19
Munazzah Ansari
Feb 15
Error in patching plumed with gromacs
Hi Developers, I installed plumed version 2.9.0 and gromacs 2023.4. I want to patch plumed with
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Error in patching plumed with gromacs
Hi Developers, I installed plumed version 2.9.0 and gromacs 2023.4. I want to patch plumed with
Feb 15
Sun-Ting Tsai
Feb 12
Issue when running PLUMED with LIBTORCH and a Pytorch model
Dear PLUMED users and developers, I have problems running LAMMPS with PLUMED2 version 2.8.3 for
unread,
Issue when running PLUMED with LIBTORCH and a Pytorch model
Dear PLUMED users and developers, I have problems running LAMMPS with PLUMED2 version 2.8.3 for
Feb 12