PLUMED/Metadynamics with Desmond

[Pratyush Tiwary]

Hi developers and others

I am planning to do metadynamics in Desmond for a variety of reasons, and was wondering if

(a) there is a PLUMED patch available for Desmond even if in the beta stage?

(b) someone has experience in running metadynamics in Desmond and going beyond the distance/angle/dihedral CVs?

Thanks a lot!

Pratyush

[Davide Provasi]

I'll second Pratyush request. We'd be glad to help out developing a patch if there's a starting point to work on.

We've run some non-production metadynamics with a simple RMSD path variable with the native metadynamics plugin of an early version of Desmond a few years ago, but switched to plumed for the real simulations, so we didn't accumulate a lot of experience.

thanks!

Davide Provasi
Dept. of Structural and Chemical Biology
Mount Sinai School of Medicine
Icahn Medical Institute Building
1425 Madison Avenue, Box 1677
New York, NY 10029-6574
Tel.:212-659-8618
Fax: 212-849-2456

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