Fw: [gmx-users] ***using output of dl_poly in gromacs??***
hamid592004m at yahoo.com
Wed Jun 26 09:14:29 CEST 2013
thansk for quick reply, but existed one problem, my system include metal and protein that metal not define in gromacs then writing topology is
difficult, how do analysis with gromacs without write toplogy?
any suggestion will be appreciated
----- Forwarded Message -----
From: David van der Spoel <spoel at xray.bmc.uu.se>
To: gmx-users at gromacs.org
Sent: Wednesday, 26 June 2013, 11:10
Subject: Re: [gmx-users] ***using output of dl_poly in gromacs??***
On 2013-06-25 21:52, hamid mosaddeghi wrote:
> Dear all
> I did some bio simulation by dl_poly ,is it possible use gromacs for analysis data?
> Best Of Luck
sure,if you can output the sim as e.g. a pdb file with multiple
frames/models. Some analysis tools need a gromacs topology file which is
easy to make for proteins/nucleic acids. Run a gromacs tutorial if you
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se/
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