Hi Jose,
Taking a few minutes to do a little background searching would have found
you the following page:
http://www.pharmacy.manchester.ac.uk/bryce/amber
This has the majority of what you need. The others you should be able to
build yourself fairly simply and then you can use either the GAFF force
field (with the obvious caveats) or, assuming a literature search does not
uncover currently published parameters that you can use you should be able
to parameterize these up for yourself fairly easily since they are all small
molecules.
Good luck,
Ross
> -----Original Message-----
> From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
> Behalf Of Jose Borreguero
> Sent: Sunday, August 23, 2009 2:37 PM
> To: amber mailing list
> Subject: [AMBER] acetone lib and frcmod files?
>
> Dear Amber users,
>
> I need the lib and frcmod files for the following molecules. Please do
> contact me if you can provide me with any of these files.
>
> acetone
> acetonitrile
> dmf (Dimethylformamide)
> isopropanol
> meoh (Methyl Alcohol)
> tfm (tri-fluoride-methanol)
>
>
> Best regards,
>
> Jose M. Borreguero
> Postdoctoral Associate
> Oak Ridge National Laboratory
> P.O. Box 2008, M.S. 6164
> Oak Ridge, TN 37831
> Google-voice: 404-567-6035
> Office: 865-241-3071 fax: 865-576-5491
> Email: borreguerojm.ornl.gov
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Received on Mon Aug 24 2009 - 11:11:18 PDT
