[gmx-users] g_wham to support 3 dimension?
David van der Spoel
spoel at xray.bmc.uu.se
Mon Jan 9 09:26:08 CET 2006
Hwankyu Lee wrote:
> Dear gmx-users,
> I'm trying to do umbrella sampling with the distance restraint between
> COMs of two helix peptides. I guess it can be done by using ppa file
> below. Then, I got three dimensional output, but g_wham can only
> support one dimension. Is there any version of g_wham to support pdo
> file having three dimensional output ? Or, is there any way I can do ?
Please implement it yourself in the program and once it works put the
updated version on the contributions website.
> runtype = umbrella
> group_1 = KID2
> pulldim = Y Y Y
> reference_group KID4
> reftype = COM
> k1 = 10000
> pos1 = 1 0 0
> I appreciate your help in advance.
> gmx-users mailing list
> gmx-users at gromacs.org
> 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 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
More information about the gromacs.org_gmx-users