[gmx-users] ffG43a2x and ffgmx dppc.itp file
pyt1 at op.pl
Wed Apr 5 15:33:59 CEST 2006
I have question for people who use dppc lipids with ffG43a2x.tgz force field
(GROMOS96 modified to describe lipids). I want to change to newer GROMOS96
force field (in order to simulate membrane/protein water systems) and I would
like to make *.itp file for dppc lipid molecule that is in agreement with
ffG43a2x.tgz from the contribution section of gromacs website.
ffG43a2x.tgz force field has two new atoms types LCH3 and LCH2 that can be
used to describe long lipid chains. There are also new LJ parameters for
those atoms in ffG43a2xnb.itp. What is the procedure for obtaining *itp
for dppc molecule that can be used with this force field.
1) Should I use PRODRGbeta for creating dppc.itp topology and
manually change atom types describing lipid long chains CH3 to LCH3 and then CH2 to LCH2.
2) Should I download dppc.itp topology from gromacs benchmark
and manually change the atom types to those present in ffG43a2x.
3) Is there any available software that can be used for
creation of dppc.itp file.
4) .. is there a simpler way?
Please give me some hints and suggestion,
I'm not an expert with gromacs, what is the
right procedure for this.
Thank you for your help.
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