dear gmx-users//
I need a very simple force field to calculate very fast the internal
energy of a given conformation of a small molecule.
Since neither bond-lengths nor bond-angles will be varies, I think i
only need terms for vdW, torsions and maybe electrostatics.
It is also important to have only a few different atom types for fast
and easy preparation, e.g. Csp3, Csp2, N, O, S, H, F, Cl, Br, I.
Any hints? Or comments?
The main focus is on speed not on accuracy ...
thanks in advance//
carsten
--
dr carsten baldauf
biotechnologisches zentrum der tu dresden
http://www.biotec.tu-dresden.de/pisabarro
http://www.biotec.tu-dresden.de/~carstenb
Please avoid sending me Word or PowerPoint attachments.
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No Software Patents!
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