pb.
On Jun 21, 2006, at 9:57 AM, Cesar Araujo wrote:
Cesar Araujo wrote:--
Hi,if
Could anybody tell me how to modify an ITP file to ignore certain atoms (as
they were not there) during simulations? I've changed charge and masses to0.0
but I've got a lot of warnings during grompp preprocessing telling me that
those atoms has zero mass and the program stops after certain numbers of
warnings.
Well you've still got bonded and LJ interactions acting to create forces
on particles with zero mass so it is no great surprise that things are
breaking. Probably what you want to do is go back to square one and make
topologies that don't have these atoms, but you haven't described your
chemistry, so we can't help you there.
Mark
Well, my idea is to "delete" atoms and then "undelete" them without touching
coordinates file. I guess that it could be done just touching topology files.
Is it correct??? The results I'm looking for is to turn invisible some atoms.
Any suggestion???
Thanks in advance,
César.-
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Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
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