AW: [gmx-users] problem in creating forcefield.doc

Rausch, Felix frausch at
Mon Jan 23 09:40:06 CET 2012


You don't have to paste anything in there. Take an empty text document and write the text you like to name your force field like into the first line.
For example this

GROMOS 53A6 forcefield , extended to include Berger force field parameter.

Save it as forcefield.doc. That's all.

Good luck!

Von: gmx-users-bounces at [mailto:gmx-users-bounces at] Im Auftrag von Anushree Tripathi
Gesendet: Montag, 23. Januar 2012 08:52
An: Discussion list for GROMACS users
Betreff: Re: [gmx-users] problem in creating forcefield.doc

I have created one file named it as "forcefield.doc" and paste the contents of "forcefield.itp" into it and also include "lipid.itp file.The content of  my "forcefield.doc" file is given below:

#define _FF_GROMOS96
#define _FF_GROMOS53A6

[ defaults ]
; nbfunc    comb-rule    gen-pairs    fudgeLJ    fudgeQQ
  1        1        no        1.0    1.0

#include "ffnonbonded.itp"
#include "ffbonded.itp"
#include "lipid.itp"

Let me know whether it is correct or not.
On Mon, Jan 23, 2012 at 12:17 PM, Mark Abraham <Mark.Abraham at<mailto:Mark.Abraham at>> wrote:
On 23/01/2012 5:13 PM, Anushree Tripathi wrote:

I am using gromacs 4.5.3 version and I am trying to follow the tutorials. For

 starting I am following the *KALP15 in DPPC*


I am not getting the point that is given below :

Next, create a forcefield.doc file that contains a description of the force field parameters in it.  Mine contains something like:

GROMOS 53A6 forcefield , extended to include Berger force field parameter.

Please guide me for creating forcefield.doc.

Have a look at the contents of this file in the pre-supplied force fields. Then look at the normal output of pdb2gmx. The former is used in the latter to help you pick the force field you want to use.


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