[gmx-users] converting psf file to gromacs .itp file

[Justin A. Lemkul]

bharat gupta wrote:
> Hi,
> 
> Is there any way to convert NAMD generated psf file to GROMACS .itp file 
> as I have generated the parameters for my compound using NAMD..
> 

Both are just text files; use your favorite scripting language to convert 
between the two.  There is a program called top2psf.pl that is available from 
the User Contributions page on the Gromacs site that does the opposite (.itp to 
.psf) that you may be able to reverse engineer for your purpose.

-Justin

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

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