[AMBER] Error while running leap for a protein containing Co2+

From: Suchetana Gupta <tutulg.gmail.com>
Date: Mon, 8 Jun 2015 17:35:38 +0530

Dear AMBER Users
I am trying to run LeaP for a metalloprotein. Cobalt 2+ is the metal
involved. Here is the input of my leap.in file:

source leaprc.ff99SB
source leaprc.gaff
loadoff atomic_ions.lib
#i know I should add a frcmod file here with vdW parameters for Co
ACHE = loadpdb cda_co.pdb
savepdb ACHE cda_co_out.pdb
saveAmberParm ACHE cda_co.top cda_co.crd

The error that I am getting is

Building topology.
Building atom parameters.
For atom: .R<CO 230>.A<CO 1> Could not find vdW (or other) parameters for
type: Co2+
Parameter file was not saved.

I use AMBER12.
How do I go about solving it?
Not able to locate vdW parameters for Co2+ anywhere. Can someone please
AMBER mailing list
Received on Mon Jun 08 2015 - 05:30:03 PDT
Custom Search