[gmx-users] Computing energies using g_energy (is -nmol mandatory?)

Hello all, I am trying to compute total energies of several systems, but I am not sure if I am doing it the right way. Until now I simply used the command: g_energy -f file.edr -s file.tpr -o ener.xvg But after reading the manual, I found the -nmol (number of molecules in your sample) flag.

Re: [gmx-users] No DD grid found

Dear all, Really appreciate the fast and very clear reply. Now I know how to overcome this issue. Best, André On 28-03-2011 13:25, Mark Abraham wrote: On 28/03/2011 10:37 PM, André Ferreira wrote: Dear all, I am having some problems with some molecules that I am currently simulating. I

[gmx-users] No DD grid found

Dear all, I am having some problems with some molecules that I am currently simulating. I got simulation box that is constituted by 100 oligomer molecules (190 atoms each), in a cubic box with 7 nm side (50K). Since the molecule is quite long I am using a rcoulomb of 2.8 nm and rvdw of 3.4 nm