[gmx-users] NAMD file (.inp) convert to GROMACS format
Justin A. Lemkul
jalemkul at vt.edu
Fri Jan 27 20:11:22 CET 2012
Dariush Mohammadyani wrote:
> Is there any similar script to change it for this reason?
If there is one that exists, it may have been posted to the User Contributions
page of the Gromacs website. If not, maybe someone will post one for you.
I've seen this question asked before with no answer, so likely it's time to
break out the NAMD and Gromacs manuals in concert with your favorite text editor
and scripting language, and have at it.
> On Fri, Jan 27, 2012 at 11:26 AM, Justin A. Lemkul <jalemkul at vt.edu
> <mailto:jalemkul at vt.edu>> wrote:
> Dariush Mohammadyani wrote:
> Hi all,
> I have two files (Topology and Parameter files) in NAMD format
> (*.inp). I am going to use them in GROMACS.
> Can you help me how can I use them?
> You'll have to have a good working knowledge of all file formats
> involved (which, for Gromacs, requires a thorough read through
> Chapter 5 of the manual) and design a script that will parse the
> relevant information from your existing files and write them into
> Gromacs format.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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