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Christopher Joo
, …
Gareth Tribello
5
2:57 AM
Coordination number
Hello The syntax I suggested only works with the latest master version of plumed. It will not work
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Coordination number
Hello The syntax I suggested only works with the latest master version of plumed. It will not work
2:57 AM
Heroinkaufen
May 12
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May 11
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May 11
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May 11
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May 11
Mayank Modi
2
May 10
Metadynamics bias is zero while using a complex custom action
The format of the plumed input got disturbed and they are not easily readable, hence attaching a
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Metadynamics bias is zero while using a complex custom action
The format of the plumed input got disturbed and they are not easily readable, hence attaching a
May 10
Harry Conor
May 10
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Harry Conor
May 10
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Dmt vape carts 2gram
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May 10
Harry Conor
May 10
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Harry Conor
May 10
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May 10
Yiwei Wang
,
Giovanni Bussi
4
May 10
Metadynamics reweighting too slow and CV/system selection
The idea is simply to repeat multiple METAD lines, eg as METAD ARG=cv1 ... etc METAD ARG=c2 ... etc
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Metadynamics reweighting too slow and CV/system selection
The idea is simply to repeat multiple METAD lines, eg as METAD ARG=cv1 ... etc METAD ARG=c2 ... etc
May 10
Yiwei Wang
May 10
Pace of hill addition in metadynamics
Hi, Will the pace of adding hills affect the time of convergence in Metad? I have done some WT-Metad
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Pace of hill addition in metadynamics
Hi, Will the pace of adding hills affect the time of convergence in Metad? I have done some WT-Metad
May 10
Munazzah Fatima Ansari
Apr 30
Qurey regarding H-REMD
Hello developers, I am trying to simulate protein with H-REMD with REST2 protocol. Whatever values i
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Qurey regarding H-REMD
Hello developers, I am trying to simulate protein with H-REMD with REST2 protocol. Whatever values i
Apr 30
D Y
Apr 28
questions abut the sum_hills --histo command
Dear all, I have some confusion regarding the interpretation of the second column in the histo.dat
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questions abut the sum_hills --histo command
Dear all, I have some confusion regarding the interpretation of the second column in the histo.dat
Apr 28
Yiwei Wang
,
Giovanni Bussi
2
Apr 25
Metadynamics reweighting output data points limit
Hi, If you use STRIDE=1 the driver should see all saved frames, irrespectively of the command line
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Metadynamics reweighting output data points limit
Hi, If you use STRIDE=1 the driver should see all saved frames, irrespectively of the command line
Apr 25
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
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
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
unread,
PLUMED Memory Concerns
Hi Spencer, Did you ever resolve this? I have been having a similar issue using PLUMED with a small
Apr 9
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:
unread,
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
unread,
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
unread,
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