Re: [gmx-users] restart an amber run in gromacs

Hi Servaas, In addition to the other remarks, also consider what happens to your system when you instantly go from discarding all interactions beyond 8 angstrom to including all interactions in the periodic system (with PME). Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecu

Re: [gmx-users] restart an amber run in gromacs

Hi, > servaas michielssens wrote: > > I used amb2gmx.pl (from http://chemistry.csulb.edu/ffamber/) to convert > > an amber topology and restart file to a gromacs topology and structure > > file and tried to continue the simulation in gromacs. I got the > > following error message: > > > > Constrai

Re: [gmx-users] restart an amber run in gromacs

servaas michielssens wrote: I used amb2gmx.pl (from http://chemistry.csulb.edu/ffamber/) to convert an amber topology and restart file to a gromacs topology and structure file and tried to continue the simulation in gromacs. I got the following error message: Constraint error in algorithm Lincs

[gmx-users] restart an amber run in gromacs

I used amb2gmx.pl (from http://chemistry.csulb.edu/ffamber/) to convert an amber topology and restart file to a gromacs topology and structure file and tried to continue the simulation in gromacs. I got the following error message: Constraint error in algorithm Lincs at step 0 t = 0.000 ps: Water