On 7/2/19 12:01 PM, Pandya, Akash wrote:
Do I still need to do this if I just want charged arginine (CARG)? Its my
understanding that there are three types of arginine residues; ARG, CARG and
NARG available. I thought the amino acids are available in gromacs? Sorry if
it's a silly
in gromacs
before.
Akash
-Original Message-
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
On Behalf Of ABEL Stephane
Sent: 02 July 2019 16:18
To: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: [gmx-users] Help with generating Arginine topology for Amber FF
(Pandya, Akash
Hello
there are not parameters and RESP charges for standalone residue such as Arg in
GROMACS. So you will have to construct a rtp file for this residue and derive
the corresponding RESP charges yourself. You could also do a quick in
literature to see if some have already done the job for
