Olga Ivchenko skrev 2010-12-02 13.30:
Dear gromacs users,
I want to simulate proton transfer between water and another small
molecule in gromacs. In the end I should have the velosity of proton
proton exchange. Please can you advice me which method is better to
use for this in gromacs.
I read about umbrella sampling, but may be there is other techniques?
Yours sincerely,
Olga
I am working on a protocol to include proton transfer in classical
gromacs simulations. Unfortunately it will note be ready for at least a
month, so if you're in a hurry you'll have to do it with e.g. QM/MM.
Erik
--
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://folding.bmc.uu.se/
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
