Re: [gmx-users] small molecules simulation

Hi, > > Back Off! I just backed up run.xtc to ./#run.xtc.1# > step 90, remaining runtime: 161 s Section mistake Hmmm I've never seen that error before. That is not a Gromacs error message (as confirmed by a check of the source code). Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD

Re: [gmx-users] small molecules simulation

root wrote: Hello everyone,today I tried to simulate several small molecules, however I failed. The process is like this: Thank you for describing your process. This makes it much easier to help you. I got DRG.gro and DRG.itp files from the PRODRG website, and used the command "genbox" to o

[gmx-users] small molecules simulation

Hello everyone,today I tried to simulate several small molecules, however I failed. The process is like this: I got DRG.gro and DRG.itp files from the PRODRG website, and used the command "genbox" to obtain a random listed conf.gro of 33 phenol molecules. Then I include "ffgmx" and " DRG.ITP” to g