[gmx-users] Adding new residue to the the force field
rameshgromacs at gmail.com
Wed Feb 22 20:02:01 CET 2012
Dear gromacs users,
I am adding a new residue to the existing
force field in gromacs for that i am using some new atom types i added
these atom types to the atomtypes.atp file and ffnonbonded.itp and I am
using Buckingham potential for the non-bonded interactions for that i have
only A,B&C values, but in the [atomtype] directive of the ffnonbonded.itp
file one has to specify the sigma and epsilon values. How can i get these
values ? or can i specify these values as zeros ?
Any help will be highly appreciated
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