On Wed, Mar 09, 2005, Heiko Meyer wrote:
> I?m having a problem running the antechamber-tutorial:
> Everything works fine until generating the solvate box.
> I always got nearly 5 times more water then expectet.
> Also the density is much to high.
> Analysing the generated PDB-File I find that allways
> several water molecules lie exactly on top of each other.
> <http://dict.leo.org/se?lp=ende&p=/Mn4k.&search=on>
> System:
> AMD Athlon XP
> Fedora Core 2
> AMBER 8
Which compiler are you using? If I understand correctly, this is a known
problem with the Portland Group C compiler. If you haven't already done so,
try using gcc to compile LEaP, and see if that helps.
(Other people on the list may have better/different suggestions here; this
is a really frustrating bug that has eluded solution for some time. It
happens only with some compiler/OS/machine combinations.
....good luck...dac
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Received on Thu Mar 10 2005 - 00:53:01 PST
