On 01/04/10 16:20, DreamCatcher wrote:
Hello gmx-users,
I have just look through the mail-list to find this
http://lists.gromacs.org/pipermail/gmx-users/2009-October/045569.html concerned
on the develop of a new force field.
It seems that If I wanna use a force field haven't been
incooperate into the gromacs' extant version, What I need to do only is
to make some new files with suffixes like .rtp / .hdb / nb.itp / bon.itp
to contain the new force field parameters.
Yes.
This may certainly work out
for pdb2gmx programme, But will it also work out for another programmes
like mdrun?
Well, it will, because pdb2gmx builds topologies that grompp can parse
into input for mdrun.
Cause maybe the forcefield potential function are different
from any other forcefileds contained in the gromacs. Then what others
can I do to finally introduce a totally new force field to gromacs?
Have a look at all the possibilities GROMACS already knows about in
chapter 4, and consider also the use of table-lookups for two-body
functions (manual 6.7.2). IIRC many-bodied functions won't work yet.
Mark
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