Thank you..
Just wanted to know that if am using antechamber for the ligand do i need to do QM calculations using gaussian coz i found one of the tutorials mrntioning use of gaussian for calculation of charges..or is it so thet when i face problems with antechamber then i should go for gaussian
________________________________
From: Patrick Schopf <schopf.patrick.googlemail.com>
To: AMBER Mailing List <amber.ambermd.org>
Sent: Friday, 17 April, 2009 6:18:14 PM
Subject: Re: [AMBER] Right force fields
Hi Vikas,
I can't remember having seen a publication that actually shows
that ff03 and gaff are 'compatible' in terms of charges.
As long as this has not been published I would not use ff03.
However, this is just an opinion, and not the final experts one.
Patrick
Vikas Sharma wrote:
>
> Dear All,
> I use xleap.
> The force fields which I use are gaff & ff03..
> I am working on MM PBSA.
>
> Am i Using the right combination of force fields?
>
> I just wanted to know that while running antechamber which charges(RESP or BCC) should i use with which force fields?
>
> Thanks
>
>
>
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Received on Wed May 20 2009 - 11:28:54 PDT
