Dear gromacs users,<br> <br> 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 ?<br>
Any help will be highly appreciated <br><br>Thank you<br><br><br>Regards,<br>Ramesh<br>