[gmx-users] g_enemat error

Ghermes Chilov Ghermes at belozersky.msu.ru
Mon Feb 10 11:37:40 CET 2003

Hello Anton,

Monday, February 10, 2003, 10:27:02 AM, you wrote:

AF> Ghermes Chilov wrote:
>> Hi, Hugo,
>> Not long ago I've faced the same problem with g_enemat. In fact I was
>> not lucky enough to solve it completely, but I've mentioned that changing
>> options in .mdp could have an impact on g_enemat performance: rlist,
>> nstlist, pbc and so on. At the end .edr file had all the components I
>> suspected but g_enemat could not see them. In this situation gmx-users
>> haven't gave me an advise, but I suspect that (if there is no bug in
>> the program) only one specific combination of parameters in .mdp works
Hi, Anton!

thanks for your detailed comments! I think in a month or so I'll
return to energy component analysis and will definteley undertake
something with respect to g_enemat.

Best regards,
 Ghermes                            mailto:Ghermes at belozersky.msu.ru

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