[gmx-users] pressure average

Dear GMX Users I want to study DNA-ligand interaction. I run simulation in NVT (from 0 to 300K) then NPT(300K) step for equilibration. After 200 ps equilibration in 2 steps, average of temperature and pressure reach to 299.9 K and -0.5 bar. I have a question about pressure average. Should the

[gmx-users] average of pressure

Dear GMX Users I want to study DNA-ligand interaction. I run simulation in NVT (from 0 to 300K) then NPT(300K) step for equilibration. After 200 ps equilibration in 2 steps, average of temperature and pressure reach to 299.9 K and -0.5 bar. I have a question about pressure average. Should the

[gmx-users] What does it mean that particle decomposition does not support checkpointing?

Hi, I am a Gromacs user (I'm running version 4.5.5). I am not _at all_ an experienced programmer, but I was looking through this redmine page about mdrun features to deprecate for 5.0: http://redmine.gromacs.org/issues/1292 Near the top of that page (for issue #1292), it mentions particle

[gmx-users] charge correction in topology file from PRODRG

hi all my friends I use PRODRG and antechmber for building topology and coordinate files for my ligand separately. i want to use GROMOS force field so i must to use the topology from PRODRG  server. can i use the topology of antechamber for charge correction in topology fiel from PRODRG . In