[gmx-users] splitting chains

[Erik Marklund]

30 mar 2007 kl. 22.40 skrev özge kül:

> Hi Andrea,
>
> This is my .top file
> more 1ppbfree.top
> ;
> ;       File '1ppbfree.top' was generated
> ;       By user: ozge (502)
> ;       On host: druggrid
> ;       At date: Thu Mar 15 23:17:25 2007
> ;
> ;       This is your topology file
> ;       ALPHA-THROMBIN (E.C.3.4.21.5) COMPLEX W
> ;
> ; Include forcefield parameters
> #include "ffG43a1.itp"
>
> ; Include chain topologies
> #include "1ppbfree_H.itp"
> #include "1ppbfree_L.itp"
Have you looked in these included files?
>
> ; Include water topology
> #include "spc.itp"
>
> #ifdef POSRES_WATER
> ; Position restraint for each water oxygen
> [ position_restraints ]
> ;  i funct       fcx        fcy        fcz
>    1    1       1000       1000       1000
> #endif
>
> ; Include generic topology for ions
> #include "ions.itp"
>
> [ system ]
> ; Name
> ALPHA-THROMBIN (E.C.3.4.21.5) COMPLEX W in water
>
> [ molecules ]
> ; Compound        #mols
> Protein_H           1
> Protein_L           1
> SOL              8695
>
>
> Thank you very much again and again...
>
> No need to miss a message. Get email on-the-go
> with Yahoo! Mail for Mobile. Get started.
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before  
> posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

_______________________________________________
Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,	75124 Uppsala, Sweden
phone:	+46 18 471 4537		fax: +46 18 511 755
erikm at xray.bmc.uu.se	http://xray.bmc.uu.se/molbiophys


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070331/d66831c4/attachment.html>