Hi Ross,
thanks for your reply.
I have come across paramfit it from a paper you coauthored.
and I am looking into using paramfit.
since you mentioned I would like to know if paramfit can fit three consecutive torsional bonds (AB,BC,CD) all in one go ..let say -atomA-atomB-atomC -atomD
I looked at the example given in Ambertools(v12)/test ...the MD configurations were taken from a solvated system to run single point energy in Gaussian ...this QM calc should it be in a gas phase or in an implicit water using for example the key word pcm
best wishes
Fatima
________________________________________
From: Ross Walker [ross.rosswalker.co.uk]
Sent: Tuesday, February 26, 2013 7:38 PM
To: AMBER Mailing List
Subject: Re: [AMBER] bond angle fitting
Hi Fatima,
Jason already answered your email but I wanted to let you know that the
latest version of AMBERTools (v12) already includes a tool to automate
this fitting that you might want to take a look at. It is called paramfit
- See section 12 of the AMBER Tools Manual
(
http://ambermd.org/doc12/AmberTools12.pdf). for usage info.
All the best
Ross
On 2/26/13 11:17 AM, "CHAMI F." <fatima.chami.durham.ac.uk> wrote:
>Dear Amber users,
>
>I would like to parameterize a bond angle from QM data.
>
>does Amber internally convert bond angle equilibrium value entered in
>frcmod to radian since the unit of the force constant is
>kcal/mol/radians**2
>
>many thanks
>
>
>
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Received on Wed Feb 27 2013 - 05:00:02 PST
