[gmx-developers] re: Velocity verlet version of Gromacs with trotter-decomposition NPT

Michael Shirts mrshirts at gmail.com
Wed Sep 30 03:03:37 CEST 2009

> Sorry for not answering earlier.
> I have been very busy.

No worries, I know how that goes!

> I hope to have time to look into the code in detail next week.

Sounds good.  Please let me know of any changes that might need to be
made in the architecture.

> Thanks for all the effort!

You're welcome!  Getting this working was a bit of a nightmare,so the
appreciation is appreciated.

Note:  I've just checked in a couple more changes so that it runs on
parallel.  Currently the energies are summed incorrectly with MPI for
velocity verlet (I'm getting kinetic energies correct, but
temperatures are scaled by 1/np and potential energies are scaled by
np), but they are correct for leapfrog.  I'll try to drill down to get
it correct when I have the opportunity.

Also, if anyone else wants to try it, the -correct- repository
location is actually:


(I'm still getting a hang of git . . .)

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