Hi,
I don't know what you aim to study, but consider the benefits and
drawbacks of the programs and integration algorithms carefully if you
want to use the multiple timestep algorithm to perform speedy
calculations. More specifically: Is e.g NAMD with the multiple timestep
algorithm really faster than gromacs with a uniform timestep? If you on
the other hand want to compare integration schemes or something along
those lines, then it's another matter of course.
Erik
Emanuel Peter skrev:
Hallo,
I would try to use the program protomol.
There are many possibilities for performing multiple timestepping.
Emanuel
oguz gurbulak 29.06.10 15.41 Uhr >>>
Dear All,
Is it possible to carry out multiple time step molecular
dynamics simulations
in Gromacs
4.0. versions ? Could you
please give me some information about this issue ?
Thank you very much for your attention.
Kind regards.
--
-----------------------------------------------
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/
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