[gmx-users] Half double pair list method in GROMACS

I think it's reasonable for you to post this on-list. It's not your method and you got help here and somebody else might want the same help in the future. Chris. -- original message -- ABEL Stephane 175950 Stephane.ABEL at cea.fr Thu Sep 1 22:22:27 CEST 2011 * Previous message: [gmx-us

[gmx-users] REMD Error

I know this error has been reported before and Mark Abraham suggested to file a bug report on redmine. While starting regular NPT remd on my system I run into the following problem: init_step+nsteps is not equal for all subsystems subsystem 0: 2500 subsystem 1: 0 subsystem 2: 2500

Re: [gmx-users] REMD Error

On 3/09/2011 3:08 PM, Jose Tusell wrote: I know this error has been reported before and Mark Abraham suggested to file a bug report on redmine. While starting regular NPT remd on my system I run into the following problem: init_step+nsteps is not equal for all subsystems subsystem 0: 25