Re: [AMBER] equilibration problem

From: Thakur, Abhishek <axt651.miami.edu>
Date: Wed, 29 Jun 2016 15:17:54 +0000

Ok I got it,

Your problem is that you have not setup protein correctly.

Is that .frcmod file for metal complex or heteroatom?

It seems some of the parameters for that atom is missing.

SO you need either find that value from any paper or else you need to run calculation to get those values.


-AT

________________________________
From: esther nehu <estherchem12.gmail.com>
Sent: Wednesday, June 29, 2016 4:07:01 AM
To: AMBER Mailing List
Subject: Re: [AMBER] equilibration problem

Thank you Abishek for the prompt reply. when i checked the frcmod file, in
some places in Bond and Angles there were remarks ATTN, need revision. How
can i correct these errors?
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Received on Wed Jun 29 2016 - 08:30:06 PDT