Dear David A Case,
Thank you for your reply. I ran parmchk and found missing parameters. It said, however, some penalties. I am not sure that I can use these guessing parameters with penalties.
Do you have any suggestions?
Thank you.
Best regards,
CW Jang
--------------------------------------------
On Tue, 12/18/18, David A Case <david.case.rutgers.edu> wrote:
Subject: Re: [AMBER] Missing gaff parameters for epoxy ring
To: "Chang Woon Jang" <changwoonjang.yahoo.com>, "AMBER Mailing List" <amber.ambermd.org>
Date: Tuesday, December 18, 2018, 5:21 AM
On Mon, Dec 17, 2018, Chang Woon Jang wrote:
>
>I am trying to use
tleap to generate crd and top files for "Bisphenol A
>diglycidyl ether" containing
di-epoxide rings.
>
>When I used tleap with this structure,
there are lots of errors as shown below.
Did you run parmchk2? And then load the
frcmod file it creates into
tleap?
That is a required part of
generating gaff (or better, gaff2) parameters.
...dac
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Received on Tue Dec 18 2018 - 10:00:03 PST
