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<TITLE>what' the mean of the new options in mdp file</TITLE>
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<P><FONT SIZE=2>Dear All :<BR>
<BR>
who can tell me the mean of the new options in the mdp file<BR>
<BR>
just like these options! how to use them? or there is a new manual(I havn't found)<BR>
<BR>
; OPTIONS FOR QMMM calculations<BR>
QMMM = no<BR>
; Groups treated Quantum Mechanically<BR>
QMMM-grps =<BR>
; QM method <BR>
QMmethod =<BR>
; QMMM scheme <BR>
QMMMscheme = normal<BR>
; QM basisset <BR>
QMbasis =<BR>
; QM charge <BR>
QMcharge =<BR>
; QM multiplicity <BR>
QMmult =<BR>
; Surface Hopping <BR>
SH =<BR>
; CAS space options <BR>
CASorbitals =<BR>
CASelectrons =<BR>
SAon =<BR>
SAoff =<BR>
SAsteps =<BR>
; Scale factor for MM charges<BR>
MMChargeScaleFactor = 1<BR>
; Optimization of QM subsystem<BR>
bOPT =<BR>
bTS =<BR>
<BR>
<BR>
thanks alot!<BR>
<BR>
Ryan</FONT>
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