On 23/02/2012 6:02 AM, ramesh cheerla wrote:
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 ?
You will be able to use zeroes. You can verify that there's no effect by
changing the values to ludicrous ones and observing that the simulation
is the same.
Mark
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