Hello all
I am doing constant pH simulation at pH 4 .Should I specify the -states flag for
generation of cpin file?
In manual by default protonation state is 0: which specify
deprotonated for ASP and GLU, protonated for LYS and TYR, doubly protonated for
HIS (i.e. HIP).
In example there is other protonation state 1, 3:
ambpdb -p prmtop < prmcrd | cpinutil.pl -states 1,3,0,0,0,1 > cpin
So what is mean by protonation state 1, 3
Can I specify both -state & -system flag during generation of cpin file?
Seeking for suggestion.
With regard
Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Sun Jun 13 2010 - 09:30:06 PDT
