[gmx-users] problem in creating forcefield.doc
anushritripathi at gmail.com
Mon Jan 23 08:49:50 CET 2012
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:
[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 1 no 1.0 1.0
Let me know whether it is correct or not.
On Mon, Jan 23, 2012 at 12:17 PM, Mark Abraham <Mark.Abraham at anu.edu.au>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* ** tutorial(http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/membrane_protein/02_topology.html).
> *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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