[gmx-users] RE: Problem with setting vsite=aromatics on OPLSAA

DimitryASuplatov genesup at gmail.com
Tue Nov 4 16:11:23 CET 2008

I`ve switched from version 3.3.3 to 4.0 and now I do not have a
segmentation fault when setting -vsite aromatics with OPLSAA.

Instead when I build trp and execute mdrun it trews the following error:

Program mdrun, VERSION 4.0
Source code file: vsite.c, line: 1504

Fatal error:
Virtual site atom 133 is part of a charge group of only virtual sites,
but its first constructing atom (139) is part of a different charge
group, this combination is not allowed

Any suggestions on how to make it work?
Thank you.

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