Hello Amber Users,
Can anybody explain me the meaning of the following input file used for a
SMD run?
#Reaction coordinate
#Dist H3OH-Os, Os-S, S-N y HN-Owat
&rst iat=4536,3483,3483,3482,3482,3487,3488,19505, rstwt=-1,1,-1,-1,
r2=-6.09, rk2=200, r2a=-2.0, /
H3OH-Os, Os-S, HN-Owat : involves bond break and atom transfer
S-N : involves bond formation
--
*Best Regards*
BM
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Received on Mon Jul 25 2016 - 00:30:03 PDT
