[gmx-users] g_enemat problems...
Ghermes at belozersky.msu.ru
Wed Jan 8 07:55:03 CET 2003
>> and at the end, what should i do with my g_enemat? :-)
AF> Don't know. The input routines g_enemat uses to parse the energy
AF> file are not very sophisticated. It might simply be that (some of)
AF> the energy groups have been (slightly) re-named since g_enemat
AF> was written (by me, BTW). But IIRC g_enemat specifies which energy
AF> groups it is looking for, and you should be able to check if the
AF> names exactly match those that e.g. g_energy reports.
Ok! I'll check it, - anyway it wouldn't be a problem to extract
desired values automatically from .edr file after reading with
Thanks for fruitful comments!
Ghermes mailto:Ghermes at belozersky.msu.ru
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