[gmx-users] installing CGenFF in Gromacs

2013-04-08 Thread jbermudez 
Hi!

I'm interested in using CHARMM's General Force Field for organic molecules
(CGenFF) in Gromacs.

For that, I've downloaded the files top_all36_cgenff.rtf,
par_all36_cgenff.prm (from http://mackerell.umaryland.edu/~kenno/cgenff/)
which, correspond to the topology and parameters files respectively (both
files in CHARMM native formats).

Are these the correct files to install the CGenFF?
Should I do something with these files to be readable by Gromacs?
Where should I place these files in order get them installed?

I would appreciate any guidance or correction if I'm misinterpreting
something.

Thanks in advance!



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Re: [gmx-users] installing CGenFF in Gromacs

2013-04-08 Thread Justin Lemkul 
On Mon, Apr 8, 2013 at 7:56 PM, jbermudez bto89meis...@gmail.com wrote:

 Hi!

 I'm interested in using CHARMM's General Force Field for organic molecules
 (CGenFF) in Gromacs.

 For that, I've downloaded the files top_all36_cgenff.rtf,
 par_all36_cgenff.prm (from http://mackerell.umaryland.edu/~kenno/cgenff/)
 which, correspond to the topology and parameters files respectively (both
 files in CHARMM native formats).

 Are these the correct files to install the CGenFF?
 Should I do something with these files to be readable by Gromacs?
 Where should I place these files in order get them installed?

 I would appreciate any guidance or correction if I'm misinterpreting
 something.


Start with Chapter 5 of the manual for details of force field organization
and required file format. Files in CHARMM format are going to be completely
useless in Gromacs. Various scripts exist around the web to convert
formats, though most are old and may not work entirely correctly.

-Justin

-- 



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)
231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin


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