[gmx-users] new MD package

Ran Friedman ran at hemi.tau.ac.il
Sun Oct 26 09:20:02 CET 2003


You may want to check the qmmm program in CHARMM.



> Hello!
> Does anybody know about a package capable of doing molecular dynamics
> simulations with semiempirical methods(i.e. tight-binding, for example PM3) and
> which runs in parallel? Something like GROMACS but using instead of a molecular
> mechanics potential a tight-binding method. I know about HyperChem but this
> runs on a PC and it is not open source and I approximated that it would take me
> about 200h for a single simulation...
> Thanks! Corina
> PS: For people who suggested me to use Prodrg to generate a top file and take
> initial charges: it doen't seem to have all of the atoms that I need in my
> molecule.

Ran Friedman
Laser laboratory for fast reactions in biology
Department of biochemistry
Faculty of life sciences
Tel-Aviv university

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