[gmx-users] Many energygrps to output
yunshi09 at gmail.com
Fri Feb 8 06:48:32 CET 2013
I guess I will do mdrun -rerun 400 times then.
On Thu, Feb 7, 2013 at 9:06 PM, Bogdan Costescu <bcostescu at gmail.com> wrote:
> On Thu, Feb 7, 2013 at 8:13 PM, Yun Shi <yunshi09 at 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 defined at once (Chapter 3.3 in
> manual), so you can't do this anyway...
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