Hi Sikandar,
The OW atoms will act on the HW atoms, so that piece of information
survives the FM procedure. By not modeling OW in the CG model you only
lose the forces acting on these particles, not their effect on the ones
you're interested in.
Best,
Tristan
On 10/07/2010 03:46 PM, Sikandar Mashayak wrote:
Hi
Force Matching algorithm tries to match forces on CG sites. Forces on
CG site are determined by using all-atom MD trajectory and Mapping
scheme utilized to map atoms to CG site. This way, if OW is chosen to
be CG for SPC/E water then only the Force acting on OW will be
reproduced.
My question is, what happens to the information about forces on HW
atoms? The trajectory of OW atoms in all-atom MD also depend on forces
on HW atoms. Is it not erroneous to neglect these forces in FM alorithm?
thanks
sikandar
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