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 -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
