[gmx-users] custom forcefields or a new forcefields
huangshuping1987 at gmail.com
Thu Apr 1 07:20:22 CEST 2010
I have just look through the mail-list to find this
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.This may certainly work out for pdb2gmx programme,
But will it also work out for another programmes like 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?
Anybody give me a hand?
Thanks in advance!
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