[gmx-users] Where to add ftype for Buckingham potentials?

[David van der Spoel]

Rahul Karyappa wrote:
>   Dear all,
>     I want to use Buckingham potentials for my simulation. So I changed 
> functiontype as 2 in ffgmxnb.itp. Then after running the command it gave 
> me error that  default type is 1. Do I need to change the functiontype 
> to 2 which is under the defaults section in the ffgmx.itp file also? 
Yes.

you can not eaisly mix two potential forms yet in gromacs.

> PLease guide me for this. Thanking you in advance.
> 
> Rahul Karyappa
> *****************************************************************
> This email is virus free by TrendMicro Inter Scan Security Suite.
> *****************************************************************
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> 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.


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++