[gmx-users] opls-aa/L force field parameter modify

[David]

On Sun, 2005-01-16 at 13:50 +0800, zjim wrote:
> hi gmx developers
> I want to append some parameter to the opls-aa FF parameter file in
> order to expand it to carbohydrate.
> As for the [bondtypes] and [angletypes], it is ok.
> yet for [dihedraltypes], the parameter showed in the file
> "ffoplsaabon.itp" is 
> < i j k l func coefficients >, but the origin data for me is V1 V2 V3,
> so how can i do for this.
check the manual.

> 
> thanks a lot
> 
> Shanghai Institute of Organic Chemistry
> Computational Chemistry Lab
> 
> 
> 
> 
> 
> 
> ・网易126邮箱--中文邮箱第一品牌 1.5G空间,30兆附件 http://www.126.com >>> 
> _______________________________________________
> 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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++