[gmx-users] energy monitoring

Ghermes Chilov Ghermes at belozersky.msu.ru
Thu Nov 21 19:09:52 CET 2002


We've faced some problems concerning energy file (.edr) processing:

A. when trying to extarct energy components with g_enemat, the program
returns that it can't find some terms (like LJ-LR: SOL-SOL) in the
file, however LJ: SOL-SOL is present (and this is more than enough for
our purposes). Segmentation error is returned and the program quits.
__ How to quit LJ-LR calculations when we don't need them?

B: Are there any limitations on the string size in the .mdp file?
Namely, if we have a lot of energygroups (say 200 aminoacids and 1
ligand) and we wish to skip dynamics of the first 200 groups by
freezing them, how can we add 200x200 entries into string
'freezegrps'? I mean, can the program accept such a long string?

Thanks for attention!

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