> > hi all together, > > this week i'm trying to do some simulations with acetonitrile (AN) as a > solvent and using ffamber99 as force field. on this website > > http://www.pharmacy.manchester.ac.uk/bryce/amber#box > > i found a gorgeous little box containing a pretty number of 6-site > modeled AN molecules, represented by 3 files: > > ch3cn_210.pdb > frcmod.ch3cn > prep.ch3cn > > does anyone have an idea, how to generate .gro/.itp files out of these > amber files, preferably by pushing a single button of some proper tool?? > > i'ld be the happiest guy in world if someone told me the trick! > > To traslate PDB into GRO, use editconf (gromacs utility). To get ITP, use X2TOP (gromacs utility).
Also see the topology archive on the gromacs website. A few years ago I uploaded some working examples with ACN. -- Dr. Vitaly Chaban
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