Dear GROMCS users,
I am trying to convert some GLYCAM parameters in GROMACS format. For this purpose, I am using the latest GLYCAM parameters downloaded from the RJ. Woods’ website and the examples given in the acpype code (here for the dihedral angles) : http://code.google.com/p/acpype/source/browse/trunk/acpypi.py?spec=svn9&r=9&redir=1 ------------------- # dihedral idivf barrier hight/2 kcal/mol phase degrees periodicity comments X -ca-ca-X 4 14.500* 180.000 2.000 intrpol.bsd.on C6H6 * to convert to gmx: 14.5/4 * 4.184 * 2 (?) (yes in amb2gmx, no in topolbuild, why?) = 30.334 or 15.167 kJ/mol # X -CA-CA-X 4 14.50 180.0 2. intrpol.bsd.on C6H6 (from parm99.dat) # X-CA-CA-X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; intrpol.bsd.on C6H6 ----------- I have no problems with the parameters for proteins. But, in case of the GLYCAM parameters, I am a little confused about the conversion of dihedral force constants (DFC), especially when the DFC and the periodicity values are < 0 for example for this torsion: O2-P -OS-CP 1 0.10 0.0 -3. Dimethyl phosphate 1 -0.50 0.0 -2. 1 0.10 0.0 1 Thank you in advance, for your help SA
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