roland at utk.edu
Fri Aug 8 22:06:45 CEST 2008
On Fri, Aug 8, 2008 at 3:14 PM, David van der Spoel <spoel at xray.bmc.uu.se>wrote:
> Roland Schulz wrote:
> - DispCorr = no when using constant temperature. If I understand it
>> correct this should always be done in that case.
> This is more like a force field issue. Some force fields have it, others
I wasn't able to find a documentation or mail on the list for that. Do you
have a list which need it and which don't? Should we put it in the force
field file in the long run to make this less confusing?
One more thing I forgot in the last mail:
It seems that grompp doesn't check that all the amino acids in the topol.top
and conf.gro actually exist in the aminoacid.dat and in the force-field
files. Pdb2Gmx will give an error, but if you use the wrong folder for you
GMXDATA and get other files without the aminoacid you don't get an
error/warning in the grompp step.
Center for Molecular Biophysics ORNL/UT cmb.ornl.gov
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