[gmx-users] pdb2gmx calls segmentation fault with -ff oplsaa and -dummy aromatics
Ghermes at belozersky.msu.ru
Thu May 20 11:55:41 CEST 2004
>> Can I turn off generation of [ pairs ] by pdb2gmx? (OPLS topology
>> with RB-dihedrals must not have this section, wright?!)
D> Yes, OPLS does need the (scaled) interactions.
I wondered HOW can I turn off this option while running pdb2gmx!?
the problem - structure I have successfully manipulated with in
GROMOS, calls segmentation fault while running pdb2gmx after line:
Before cleaning: N pairs
a) that one chain of the protein is being processed
successfully, but another fails. Even two halfes of the cleaved
'unlucky' chain are being processed, but combined together - invoke
b) fault happens only with option -dummy aromatics (without dummies
so I wondered: was it pairs cleaning process which called error? or
any constructive solutions?!
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