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On 5/20/15 9:54 AM, sunita gupta wrote:
Thanks Justin for your reply
Below is the file where I added h1 parameters in gbsa.itp...In the same
way I added the parameters for all the possible atomtypes from gaff
Hello Everyone,
I am trying to do protein-ligand complex simulation with implicit solvent
parameters using gromacs. As, ligand parameters are not present in
gbsa.itp, I added all the possible atomtypes and their van der wall radii
from gaff ff and also managed to get get the HCT paremeters.
On 5/18/15 3:35 PM, sunita gupta wrote:
Hello Everyone,
I am trying to do protein-ligand complex simulation with implicit solvent
parameters using gromacs. As, ligand parameters are not present in
gbsa.itp, I added all the possible atomtypes and their van der wall radii
from gaff ff and also
