AMBER Archive (2009)

Subject: Re: [AMBER] Right force fields

From: Vikas Sharma (vs_vikassharma_at_yahoo.co.in)
Date: Fri Apr 17 2009 - 08:14:04 CDT

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_at_googlemail.com>
To: AMBER Mailing List <amber_at_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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