[gmx-users] ngmx. molecules or atoms numbers?

Vitaly Chaban vvchaban at gmail.com
Tue Jun 24 10:24:46 CEST 2008


Thank for a clarification.

Don't you have any ideas why 'ngmx' can have display->filter dialog
inactive? Except the case when index-file in wrong-formatted?

XP> On Tue, 24 Jun 2008 10:26:27 +0300
XP>   Vitaly Chaban <vvchaban at gmail.com> wrote:
>> What numbers (of molecules or of atoms?) should contain 'index.ndx' in
XP> atoms
>> "ngmx -n index.ndx"  ?
>> When using 'index.ndx' with molecules numbers it seems to read it as
>> those of atoms and when using 'index.ndx' with atoms it just refuses
>> to start (the section appeared in display->filter is inactive, I can't
>> select it to proceed).
>> Anyway, it there a way to make it take atom numbers?
>> Thanks.
>> -- 
>> Vitaly V. Chaban
>> School of Chemistry
>> National University of Kharkiv
>> Svobody sq.,4, Kharkiv 61077, Ukraine
>> email: chaban at univer.kharkov.ua
>> skype: vvchaban

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