Re: [AMBER] coordinate and topology files using tleap from RED server output files

Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ]

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Tue, 15 Jul 2014 13:01:41 +0200

Dear Iqbal, Muhammad Sajid,

> I am working on DMSO example and generate p2n, and mol2 files using the RED
> server. Could any one explain step by step how I can generate top. and
> coords. files? I had tried but not successful. Please check the attached
> files.

R.E.D. Server and that P2N file format are outdated...

Just use R.E.D. Server Dev.PyRED
     at http://q4md-forcefieldtools.org/REDServer-Development/

Once the job is generated, but run the leap script available:

See http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php
  & http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php#6

    tar -jxvf P$x.tar.bz2
    cd P$x/Data-R.E.D.Server/Data-Default-Proj
    xleap -f leaprc.q4mdfft

regards, Francois

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jul 15 2014 - 04:30:02 PDT