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Yiwei Wang
,
Giovanni Bussi
3
5:32 AM
Metadynamics reweighting output data points limit
Dear Dr. Bussi, Thanks for your reply! Indeed I only collected 1000 frames in the .xtc file so this
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Metadynamics reweighting output data points limit
Dear Dr. Bussi, Thanks for your reply! Indeed I only collected 1000 frames in the .xtc file so this
5:32 AM
andy.y
Apr 24
VENOEN MINI PC
Dear Friend, Good day. Are you looking for some low price industrial PCs? Maybe this information may
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VENOEN MINI PC
Dear Friend, Good day. Are you looking for some low price industrial PCs? Maybe this information may
Apr 24
Peterson Lloyd
Apr 23
5MeO - DMT VAPE PENS ONLINE
https://t.me/dannyw23official Go to our online shop to buy quality dmt vape pens online. Our vape
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5MeO - DMT VAPE PENS ONLINE
https://t.me/dannyw23official Go to our online shop to buy quality dmt vape pens online. Our vape
Apr 23
Zhang
Apr 23
Woolpad Invitation
Dear friend, Good day. How are you? Woolpad is the professional ODM&OEM LCD display manufacturer
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Woolpad Invitation
Dear friend, Good day. How are you? Woolpad is the professional ODM&OEM LCD display manufacturer
Apr 23
Jay Shah
Apr 22
FES Calculation error
Hi Plumed developers and users, I am trying to get the free energy curve for a system consisting of
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FES Calculation error
Hi Plumed developers and users, I am trying to get the free energy curve for a system consisting of
Apr 22
Ikponwmosa Obaseki
,
Pablo Piaggi
2
Apr 19
VES tutorial
Hi, These variables define intervals in the grid where a particular minimum and a particular maximum
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VES tutorial
Hi, These variables define intervals in the grid where a particular minimum and a particular maximum
Apr 19
Xavier Deraet
Apr 19
failing moving restraint simulation
Hey I am currently trying to run a moving restraint simulation with the aim of describing the
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failing moving restraint simulation
Hey I am currently trying to run a moving restraint simulation with the aim of describing the
Apr 19
rose rahmani
Apr 18
reweighing of multiple walker well-tempered metadynamics
Hi, I am doing multiple walker well-tempered metadynamics (4 walkers) with two collective variables.
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reweighing of multiple walker well-tempered metadynamics
Hi, I am doing multiple walker well-tempered metadynamics (4 walkers) with two collective variables.
Apr 18
psilocybin Cubensis
Apr 18
purple ringer mushrooms
PSILOCYBE CUBENSIS Welcome to our magical corner of the internet, where we invite you to embark on a
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purple ringer mushrooms
PSILOCYBE CUBENSIS Welcome to our magical corner of the internet, where we invite you to embark on a
Apr 18
psilocybin Cubensis
Apr 18
psilocin mushroom strain, best psilocybin mushroom
PSILOCYBE CUBENSIS Welcome to our magical corner of the internet, where we invite you to embark on a
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psilocin mushroom strain, best psilocybin mushroom
PSILOCYBE CUBENSIS Welcome to our magical corner of the internet, where we invite you to embark on a
Apr 18
Hu Li
2
Apr 18
On the use of DebyeStructureFactor
I solved this problem. Actually, I made a very naive mistake because of lacking the knowledge of
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On the use of DebyeStructureFactor
I solved this problem. Actually, I made a very naive mistake because of lacking the knowledge of
Apr 18
Hu Li
,
Giovanni Bussi
2
Apr 16
How to stop showing load the plumed kernel information when using jupyter notebook?
Hi, The library is unloaded when there are no plumed objects in memory, and reloaded when you create
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How to stop showing load the plumed kernel information when using jupyter notebook?
Hi, The library is unloaded when there are no plumed objects in memory, and reloaded when you create
Apr 16
Subhamoy Mahajan
Apr 14
Applying Non-Conservative forces
Hi Everyone, I am new to plumed and needed help applying non-conservative forces to atoms. I want to
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Applying Non-Conservative forces
Hi Everyone, I am new to plumed and needed help applying non-conservative forces to atoms. I want to
Apr 14
Hang LYU
, …
karly banks
29
Apr 11
A question about how to define the Debye form of structure factor as a collective variable in plumed
Looking for where to buy high quality pain and anxiety pills, depression medications and research
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A question about how to define the Debye form of structure factor as a collective variable in plumed
Looking for where to buy high quality pain and anxiety pills, depression medications and research
Apr 11
Spencer Sabatino
, …
Jesse Hall
3
Apr 9
PLUMED Memory Concerns
Hi Spencer, Did you ever resolve this? I have been having a similar issue using PLUMED with a small
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PLUMED Memory Concerns
Hi Spencer, Did you ever resolve this? I have been having a similar issue using PLUMED with a small
Apr 9
karly banks
Apr 8
mdma pill
Looking for where to buy high quality pain and anxiety pills, depression medications and research
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mdma pill
Looking for where to buy high quality pain and anxiety pills, depression medications and research
Apr 8
joan.c...@gmail.com
,
Giovanni Bussi
2
Apr 4
CV labels question
Just use the function getLabel() Giovanni On Thu, Apr 4, 2024 at 12:18 PM joan.c...@gmail.com <
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CV labels question
Just use the function getLabel() Giovanni On Thu, Apr 4, 2024 at 12:18 PM joan.c...@gmail.com <
Apr 4
Yang Li
,
Giovanni Bussi
3
Apr 2
Atom coordinates with weird PBC behavior
I guess you want to do this (not tested): a1: GROUP ATOMS={@mda:{resname C12}} a2: CENTER ATOMS=a1 d:
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Atom coordinates with weird PBC behavior
I guess you want to do this (not tested): a1: GROUP ATOMS={@mda:{resname C12}} a2: CENTER ATOMS=a1 d:
Apr 2
joan.c...@gmail.com
,
alx.th...@gmail.com
3
Mar 30
Error clearing the GPU buffer when using gmx+plumed
Hi Alex, Thanks for your suggestions. I have run some tests and the same tpr and plumed files run
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Error clearing the GPU buffer when using gmx+plumed
Hi Alex, Thanks for your suggestions. I have run some tests and the same tpr and plumed files run
Mar 30
joan.c...@gmail.com
,
Giovanni Bussi
2
Mar 27
Question about optional libraries (GSL and FFTW)
Hi! Some features are disabled in this case. It might be that you do not need these features so
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Question about optional libraries (GSL and FFTW)
Hi! Some features are disabled in this case. It might be that you do not need these features so
Mar 27
Star
,
Gareth Tribello
2
Mar 26
Usage of sum_hills when using an adaptive Gaussian kernel
Hello I think you are best of getting the free energy surface using reweighting if you use the
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Usage of sum_hills when using an adaptive Gaussian kernel
Hello I think you are best of getting the free energy surface using reweighting if you use the
Mar 26
Davide Luciano
,
Giovanni Bussi
2
Mar 25
Sanity Check 2 HREX non-zero dplumed values
Hi, I am not sure what do you refer to "first check" and "second check" exactly.
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Sanity Check 2 HREX non-zero dplumed values
Hi, I am not sure what do you refer to "first check" and "second check" exactly.
Mar 25
scott wang
,
Giovanni Bussi
2
Mar 25
Get wrong RMSD when calculating same configuration
Please notice that driver does not assume that xyz is in A coordinates. On the other hand, PDB is
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Get wrong RMSD when calculating same configuration
Please notice that driver does not assume that xyz is in A coordinates. On the other hand, PDB is
Mar 25
Donghan Shin
,
Gareth Tribello
2
Mar 22
Using PLUMED_REGISTER_ACTION with "core/ActionRegister.h"
See: https://www.plumed.org/doc-v2.9/developer-doc/html/_adding_a_colvar.html It will give you some
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Using PLUMED_REGISTER_ACTION with "core/ActionRegister.h"
See: https://www.plumed.org/doc-v2.9/developer-doc/html/_adding_a_colvar.html It will give you some
Mar 22
Donghan Shin
Mar 22
Some Guideline Regarding Writing a Custom Script
Hello, I am now trying to write down some scripts to generate a set of customised CVs. What I try to
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Some Guideline Regarding Writing a Custom Script
Hello, I am now trying to write down some scripts to generate a set of customised CVs. What I try to
Mar 22
Yang Li
,
Gareth Tribello
2
Mar 21
FIXEDATOM with variable as input
Hello You can't use variables as input to FIXEDATOM. What you want to do is not so hard though.
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FIXEDATOM with variable as input
Hello You can't use variables as input to FIXEDATOM. What you want to do is not so hard though.
Mar 21
Ikponwmosa Obaseki
Mar 20
Question about histogram
Good day all, i have a question about histogram from two independent simulation. take for example i
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Question about histogram
Good day all, i have a question about histogram from two independent simulation. take for example i
Mar 20
Mark Aurelius
, …
Gareth Tribello
3
Mar 20
Constructing сylinders and сalculating their COM in PLUMED.
Hello You need the master version of the code, which you can get from GitHub. You can then use an
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Constructing сylinders and сalculating their COM in PLUMED.
Hello You need the master version of the code, which you can get from GitHub. You can then use an
Mar 20
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
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