[gmx-users] RNA compatiable FF in GROMACS3.3

Yang Ye leafyoung81-group at yahoo.com
Fri Feb 3 05:38:50 CET 2006


Hi, raja

You shall have noticed recent discussion on this list regarding pdb2gmx.
pdb2gmx does not work directly for pdb file, as pdb file has different
dialects and variations. This is GROMACS's design philosophy inherited from
Unix, each program is just a small tool and does its own job well.

You need to edit the file to fit to what forcefield needs. If you have amber
and know how to use it, try to feed your rna to it and let it generate a
complete pdb. Otherwise, post your errors and let us have a look.

Yang Ye

-----Original Message-----
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of raja
Sent: Friday, February 03, 2006 12:27 PM
To: leafyoung at yahoo.com; Discussion list for GROMACS users
Subject: RE: [gmx-users] RNA compatiable FF in GROMACS3.3

Dear Mr.Yang Ye and other GMXIONs,

Thank for your mail...I downloaded AMBER forcefild package from
folding at HOME site. I unpacked and put amber99 forcefield files inside
the top folder and tried to run it. Once again it showed simillar error
in pdb2gmx run. as 
Fatel error in .rtp file... What I should do now ?
Please let me what are all the recessary prerequiste to use pdb2gmx for
a RNA pdb file using AMBER99 force field in
GROMACS3.3.

Thanks !
B.Nataraj





On Thu, 2 Feb 2006 21:36:13 +0800, "Yang Ye"
<leafyoung81-group at yahoo.com> said:
> I recommend you to use amber's gromacs port from folding at home group.
> 
> I had some personal communication with that Russian group and I was
> suggested to that as well.
> 
> Yang Ye
> 
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org
> [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of raja
> Sent: Thursday, February 02, 2006 9:07 PM
> To: Discussion list for GROMACS users
> Subject: [gmx-users] RNA compatiable FF in GROMACS3.3
> 
> Dear GMXIONS,
>          For RNA simulation , with reference to userforum and
>          contribution from gromacs webpage, I got force field from
>          http://rnp-group.genebee.msu.su/3d/oplsa_ff.html. But when I
>          use it for RNA of my interst ,it shows Fatel error and
>          referring error in .rtp file. Please help anyone experince in
>          RNA simulation in GROMACS3.3 in cygwin. 
> 
> With thanks !
> B.Nataraj
> -- 
>   raja
>   raja_28 at fastmail.us
> 
> -- 
> http://www.fastmail.fm - Does exactly what it says on the tin
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> 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
> 
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> 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
-- 
  raja
  raja_28 at fastmail.us

-- 
http://www.fastmail.fm - Accessible with your email software
                          or over the web

_______________________________________________
gmx-users mailing list    gmx-users at gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
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





More information about the gromacs.org_gmx-users mailing list