[gmx-users] question about adding two functions for one torsional angle
David van der Spoel
spoel at xray.bmc.uu.se
Mon Apr 18 22:17:34 CEST 2011
On 2011-04-18 21.46, Ming-Tsung Lee wrote:
> Dear all,
> I want to sum two functions for one torsional angle. Energy of the torsion
> (say, 1 2 3 4) is the combination of Ryckaert-Bellemans (function no.3)
> and compensated by periodic proper dihedral (function no.9). Is it
> possible that I simply type the follows, and GROMACS will add it up?
> func. parameters
> 1 2 3 4 3 ...
> 1 2 3 4 9 ...
> I have search for the manual and articles, but I only found one possible
> option to scan the text file for the torsion. However, I was wondering
> whether there is a easy way to combined use two torsional functions for
> one torsion? Thank you.
The above way is the easy way.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
More information about the gromacs.org_gmx-users