Thanks for the reply.
I am sorry about the typo mistake, it is 45a3 forcefield that I am working
with & that I choose by giving the option 3 in pdb2gmx. So with PME the
epsilon_r value has to be mentioned ?.Are the different forcefields 43a1,45a3
etc have to be used with different sets of rv
Hello Justin,
Thanks for the reply . I apologise for the repeat mail. The parameters are for
ffG43a3 forcefield. Yes I am using the default electrotatics cutoff values as
an initial run. I would change to PME method as you say. However I was
wondering If r_epsilon value equals to 66 contributes
Hi,
Thankyou for the prompt response. I am using the methanol box provided along
with gromacs software
This is the itp file I am using ...
usr/local/gromacs/share/gromacs/top$ more methanol.itp
#ifndef _FF_GROMOS96
[ atomtypes ]
; type masschargeptype c6c12
OM
3 matches
Mail list logo
