Re: [AMBER] New ligand [antechamber->prepgen->parmchk2->xLeap]

From: David A Case <>
Date: Wed, 8 Nov 2017 09:31:04 +0100

On Tue, Nov 07, 2017, Taylor, Miles wrote:
> >From my understanding, I am supposed to remove all lines in the
> >frcmod1.cro
> file that contain ATTN, since these angle parameters are not present and
> then follow the specific steps for xLeap.

This is not correct: you need to *fix* (not remove) the lines that indicate
missing parameters. My best initial guess is that you are asking for Amber
atom types (which are very restricted) rather than gaff types (which are more
general). Could that be the case?

[You have a very large protein: you might want to gain experience with smaller
systems first.]


AMBER mailing list
Received on Wed Nov 08 2017 - 01:00:02 PST
Custom Search