Re: [AMBER] gaff2 atom type (cs) is not in PARMCHK.DAT

From: David A Case <>
Date: Wed, 9 Aug 2017 07:42:57 -0400

On Tue, Aug 08, 2017, Scott Brozell wrote:

> ./parmchk2 -i Structure3D.mol2 -f mol2 -o Structure3D.frcmod -s 2
> Warning: Atom type (cs) is not in PARMCHK.DAT; using default values
> for improper_flag [0], group_id [0], and equivalent_flag [0].
> It is recommended to add the new atom type (cs) to PARMCHK.DAT.

Not sure you can do much if you can't reproduce the segfault on your
installation. Junmei is working on updating the PARMCHK.DAT file to include
cs and other missing types.


AMBER mailing list
Received on Wed Aug 09 2017 - 05:00:03 PDT
Custom Search