[gmx-users] Help with generating Arginine topology for Amber FF (Pandya, Akash)

[Pandya, Akash]

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 question to ask, but I have not used the Amber FF in gromacs before. 

Akash

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of ABEL Stephane
Sent: 02 July 2019 16:18
To: gromacs.org_gmx-users at 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 you. 

Good luck

Stefane

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