Re: [gmx-users] Potential Energy Scan

2013-08-02 Thread Mark Abraham
Yes. It may be more efficient to group them into a trajectory before calling mdrun. Mark On Aug 2, 2013 7:29 AM, "tarak karmakar" wrote: > Thank you Mark. > > So, if I got it properly, for my system (dihedral scanning), I need to > generate configurations, manually, and then perform this 'single

Re: [gmx-users] Potential Energy Scan

2013-08-01 Thread tarak karmakar
Thank you Mark. So, if I got it properly, for my system (dihedral scanning), I need to generate configurations, manually, and then perform this 'single point energy calculations' for each of the configurations. If so, then better I would opt for a script to do my job. Regards, Tarak On Thu, Aug

Re: [gmx-users] Potential Energy Scan

2013-08-01 Thread Mark Abraham
http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy On Thu, Aug 1, 2013 at 7:03 AM, tarak karmakar wrote: > Dear All, > > Can anyone guide me how to perform the 'potential energy scan' for a > dihedral of a small molecule in gromacs? > > Regrads, > Tarak > -- > gmx-users mailing list

[gmx-users] Potential Energy Scan

2013-07-31 Thread tarak karmakar
Dear All, Can anyone guide me how to perform the 'potential energy scan' for a dihedral of a small molecule in gromacs? Regrads, Tarak -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Sup