Hi.
Several months ago I was asking how to import and use two CHARMM
forcefields in Gromacs at the same time in MD simulations. The two
forcefields are CGENFF and CHARMM36.
I was able to add the polymer monomers and relevant parameters so I
can now create a pair of top/gro files directly
Make a copy of the original Charm36.ff (to say, charmm36cgen.ff) then patch
your cgenff conversion into it.
To keep things sane, I contained my cgenff conversion into its own
ffbondedcgen.itp/ffnonbondedcgen.itp and included those .itps into the
charmm36cgen.ff/forcefield.itp
I also created
On 20/02/2012 4:56 PM, Jernej Zidar wrote:
Hi.
Several months ago I was asking how to import and use two CHARMM
forcefields in Gromacs at the same time in MD simulations. The two
forcefields are CGENFF and CHARMM36.
I was able to add the polymer monomers and relevant parameters so I
can
Dear all,
I would like to do MD simulations of polymer binding to lipid bilayers.
To that end I have generated the following components:
- CgenFF-based force field for the polymers' monomeric units (tested
in NAMD/CHARMM)
- CHARMM36 lipid force field for the lipid bilayers with some added
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