AMBER Archive (2005)

Subject: AMBER: force constant Unit used in TMD

From: xhu1_at_memphis.edu
Date: Mon Apr 04 2005 - 10:05:30 CDT

Dear Amber users,

I have a question about Targeted MD: what's the unit of force constant
used in TMD, kcal/(molecule*A^2) or kcal/(mole*A^2)? according to the
energy term: E=0.5* TGTMDFRC * NATTGTRMS * (RMSD-TGTRMSD)**2, it
should be kcal/(molecule*A^2). Am I right? Sorry for this simple
question. Thank you very much!

Best

Shawn

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