Fw: [gmx-users] ***using output of dl_poly in gromacs??***

[hamid mosaddeghi]

Dear David
 
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 
haven't yet.

-- 
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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