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Hi,<br>
<br>
pdb2gmx doesn't crash on my system now - thanks for the fix. <br>
<br>
A minor issue with CHARMM-FF: the output of pdb2gmx gives:<br>
Making cmap torsions...there are 0 cmap torsions<br>
There are 0 dihedrals, 0 impropers, 639 angles<br>
0 pairs, 639 bonds and 0 virtual sites<br>
<br>
In reality there are more than 0 dihedrals, impropers and CMAP torsions.<br>
<br>
Ran.<br>
<br>
Berk Hess wrote:
<blockquote cite="mid4A5AFC87.7040301@cbr.su.se" type="cite">
<pre wrap="">Hi,
Indeed there was an issue with the residue indexing,
the chain identifiers with multiple (water)chains were messed up.
I committed the fix.
Berk
Ran Friedman wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hi,
No - the problem persists with the current version.
Ran
Erik Lindahl wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hi,
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!
Cheers,
Erik
</pre>
</blockquote>
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