Re: [gmx-users] Many energygrps to output

On 2/7/13 2:13 PM, Yun Shi wrote: Hi all, I want to rerun a trajectory to calculate interaction energies between each residue of protein A and protein B. In other words, I want to calculate interaction energies for pairs A1 - B, A2-B, A3-B, A4-B..., A399-B. So instead of making an index file

Re: [gmx-users] Many energygrps to output

On Thu, Feb 7, 2013 at 8:13 PM, Yun Shi yunsh...@gmail.com wrote: So instead of making an index file with 399 groups of each residue in A and typing in rerun.mdp file 400 group names as energygrps = A1 A2 A3 A4 ... A399 B, and issuing g_energy command 399 times, There can be maximum 256 groups

Re: [gmx-users] Many energygrps to output

I guess I will do mdrun -rerun 400 times then. Thanks, Yun On Thu, Feb 7, 2013 at 9:06 PM, Bogdan Costescu bcoste...@gmail.com wrote: On Thu, Feb 7, 2013 at 8:13 PM, Yun Shi yunsh...@gmail.com wrote: So instead of making an index file with 399 groups of each residue in A and typing in