AMBER Archive (2007)

Subject: Re: AMBER: THF parameters

From: Piotr Cieplak (cieplak_at_cgl.ucsf.edu)
Date: Wed Dec 05 2007 - 13:33:42 CST

Yes, there is a plan for going toward this direction, e.g. including
force fields parameters, but resources are scarce.

Piotr

On Wed, 5 Dec 2007, David A. Case wrote:

> From: David A. Case <case_at_scripps.edu>
> Sender: owner-amber_at_scripps.edu
> To: amber_at_scripps.edu
> Date: Wed, 5 Dec 2007 09:56:18 -0800
> Subject: Re: AMBER: THF parameters
> Reply-To: amber_at_scripps.edu
>
> On Wed, Dec 05, 2007, FyD wrote:
>>
>>> I am planning to do some MD simulations with modified nucleic acids
>>> and in particular abasic sites.
>>> I have would like to know if anyone could tell me where i can find HTF
>>> (tetrahydrofuran) force field parameters?
>>
>> You have many examples of solvents in R.E.DD.B.
>> http://q4md-forcefieldtools.org/REDDB
>> W-39 Pyrrole
>> W-38 Furane
>> W-37 Methanal
>> W-36 Formamide
>> W-35 Acetonitrile
>> W-34 Ethanoic acid
>> W-33 Propanone
>> W-32 Methanol
>
> Are these "just" charges, or are they complete force field files? For the
> former, is there a way someone could move toward the latter?
>
> ...thx...dac
>
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