From: youbin tu (youbint_at_gmail.com)
Date: Thu Aug 10 2006 - 11:01:50 CDT
I was trying to simulate P450, but the heme cysteine link still troubled
me a lot. I found out that there seems to be PSUL(heme to sulfate link) in
the parameter file, but I could not find the corresponding patch in topology
file. Can you tell me where can I find the PSUL patch?
Also It seems that there is a parameter for Fe-SS bond in the new
version of par_all22_prot.inp, but the simulation still can not fine Fe-S
bond parameters, because in cystein the type of sulphur is S instead of SS.
Does anyone know how to solve this problem using some simplied way instead
of creating new topology and parameter again?
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