On 23/01/2012 6:49 PM, Anushree Tripathi wrote:
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.
No, it isn't.
Mark
On Mon, Jan 23, 2012 at 12:17 PM, Mark Abraham
<[email protected] <mailto:[email protected]>> 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.
Mark
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