[gmx-users] AMBER force fields, ff12SB and ff14SB for GROMACS

[Man Hoang Viet]

> Date: Thu, 10 Dec 2015 18:02:32 -0700
> From: Michael Shirts <mrshirts at gmail.com>
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Cc: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: Re: [gmx-users] AMBER force fields, ff12SB and ff14SB for
> 	GROMACS
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> 	<CA+zJb=idFn0-7ZdQDKcK+0QH8HwyJPBsW=xt-=wSd7Nqi-y+PA at mail.gmail.com>
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>
> Great!  It's important to have all data validated carefully. Have you
> put together a set of tests, with coverage of all the atom types and
> interaction types, showing that the molecules give the same energies
> in both GROMACS and AMBER?  Validating conversions is quite important
> so that people can trust the results.

I have considered every atoms, atom types, nonbonds and bonds interaction,
atoms in every residues and nucleic acids to make sure they are the same
as in AMBER. If some ones pick up any those things to compare with
original one, I can make sure they will be the same. As you said the test
is very important, but it takes a lot of time and I am working on this. It
will be much better if other gromacs users like you participate the
testing work.

>
> On Thu, Dec 10, 2015 at 4:01 PM, Man Hoang Viet <mhviet at ifpan.edu.pl>
> wrote:
>> Dear GROMACS Admins,
>>
>> I have implemented AMBER force field ff12SB and ff14SB into GROMACS and
>> want to share them with all gromacs users. I have tried to upload it via
>> below link
>> http://www.gromacs.org/Downloads/User_contributions/Force_fields
>> However, I can not do register to upload. Could you please tell me how I
>> can share the amber force fields to gromacs users.
>>
>> Thank you very much.
>>
>> Yours sincerely,
>> --
>> Viet Man,
>>
>> Postdoctoral Research Associate,
>> Physics Department, NCSU
>

Viet Man,
Postdoctoral Research Associate,
Physics Department, NCSU