Hi,
The core developers have the answer for this one, but I can make an
educated guess:
Implementing it would mean a LOT of work and the rewards are small. The
latter because most particles will have rougly the same oscillation
period if one uses all-atom forcefields and turn on virtual sites and
constrains the bonds, hence the point of having multiple time steps is lost.
Vitaly Chaban skrev:
Chris,
An interesting question...
BTW, is there any philosophy of gromacs developers to avoid this
algorithm in the MD engine?
Vitaly
multiple timesteps are not possible as far as gromacs 4.0.7. NAMD can do this.
-- original message --
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.
--
-----------------------------------------------
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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