Hi
I want to simulate the catalytic chemical reaction R+C = P+C where R,C,P represent atom types. If the distance between R and C becomes less than a cutoff value, then with a certain probability it converts to type P. On the other hand, if P goes very far from C it converts to R. For this purpose I need to define a variable atom type which depends on R- (P-C) distances. I looked into the manual but cannot find how to do it. If anybody can give any suggestion in this regard, I will be thankful.
Thanks and regards,
CMB
Hi
I want to simulate the catalytic chemical reaction R+C = P+C where R,C,P
represent atom types. If the distance between R and C becomes less than a
cutoff value, then with a certain probability it converts to type P. On the
other hand, if P goes very far from C it converts to R. For this purpose I
need to define a variable atom type which depends on R- (P-C) distances. I
looked into the manual but cannot find how to do it. If anybody can give any
suggestion in this regard, I will be thankful.
you would have to do some c++ programming for that and implement a fix
style that does implement your algorithm.
axel.