[gmx-developers] a quick question about User defined table potential in CVS version
David van der Spoel
spoel at xray.bmc.uu.se
Sun Feb 4 09:52:42 CET 2007
xuhui huang wrote:
> Hi All,
> I noticed that in the CVS version the second term for each potential
> in the table is not f''(x) (second serivate of the function). It seems
> that it has been changed to -f'(x) (the force itself). Is this
> correct? Is there any other difference between table function in CVS
> and 3.3.1.
> Xuhui Huang
> gmx-developers mailing list
> gmx-developers at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-developers-request at gromacs.org.
It is v, f, that you have to specify. If you check out the cvs manual
you can see it. (cvs co manual).
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://folding.bmc.uu.se
More information about the gromacs.org_gmx-developers