[gmx-developers] pdb2gmx segmentation fault
r.friedman at bioc.uzh.ch
Mon Jul 13 11:51:46 CEST 2009
pdb2gmx doesn't crash on my system now - thanks for the fix.
A minor issue with CHARMM-FF: the output of pdb2gmx gives:
Making cmap torsions...there are 0 cmap torsions
There are 0 dihedrals, 0 impropers, 639 angles
0 pairs, 639 bonds and 0 virtual sites
In reality there are more than 0 dihedrals, impropers and CMAP torsions.
Berk Hess wrote:
> Indeed there was an issue with the residue indexing,
> the chain identifiers with multiple (water)chains were messed up.
> I committed the fix.
> Ran Friedman wrote:
>> No - the problem persists with the current version.
>> Erik Lindahl wrote:
>>> We just (literally, yesterday) fixed a potential problem in the XTC
>>> writing of uchars, which caused some residue chain identifiers to be
>>> corrupted in amber03. Check the latest git version and see if it
>>> solves this too!
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