[gmx-users] Using CHARMM force fields in Gromacs, pt. 2

2012-02-19 Thread Jernej Zidar
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

Re: [gmx-users] Using CHARMM force fields in Gromacs, pt. 2

2012-02-19 Thread Peter C. Lai
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

Re: [gmx-users] Using CHARMM force fields in Gromacs, pt. 2

2012-02-19 Thread Mark Abraham
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

[gmx-users] Using CHARMM force fields in Gromacs

2011-10-18 Thread Jernej Zidar
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