[gmx-users] problem in creating forcefield.doc

[Mark Abraham]

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 
> <Mark.Abraham at anu.edu.au <mailto: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.
>
>     Mark
>
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