Re: [gmx-users] output energies by group

David van der Spoel wrote: Mu Yuguang (Dr) wrote: Dear all, How to output energies of different groups during the MD simulation? with g_energy, if you have used energy groups in the simulation... No, I mean output the group energies in the flying ( using cut-off, during the simulation,

RE: [gmx-users] output energies by group

/index.php -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On Behalf Of David van der Spoel Sent: Saturday, August 05, 2006 3:40 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] output energies by group Mu Yuguang (Dr) wrote: > Dear all, > >>&

Re: [gmx-users] output energies by group

Mu Yuguang (Dr) wrote: Dear all, How to output energies of different groups during the MD simulation? with g_energy, if you have used energy groups in the simulation... No, I mean output the group energies in the flying ( using cut-off, during the simulation, not after the simulation), I t

Re: [gmx-users] output energies by group

Hi Yuguang, you don't have to wait your mdrun job to finish to check out your energies,trajectories. Just use "g_energy" and you'll get the energies up to the last frame wrote on .edr file. Diego Enry. On 8/4/06, Mu Yuguang (Dr) <[EMAIL PROTECTED]> wrote: Dear all, >> How to output energies of

RE: [gmx-users] output energies by group

Dear all, >> How to output energies of different groups during the MD simulation? >with g_energy, if you have used energy groups in the simulation... No, I mean output the group energies in the flying ( using cut-off, during the simulation, not after the simulation), I think I have to modify the s

Re: [gmx-users] output energies by group

Mu Yuguang (Dr) wrote: Dear all, How to output energies of different groups during the MD simulation? with g_energy, if you have used energy groups in the simulation... Best regards Yuguang ___ gmx-users mailing listgmx-users@gromacs.org http://