From: Abhishek Kumar Singh (ar3406_at_gmail.com)
Date: Wed Jul 04 2018 - 07:50:36 CDT
Deal all,
I'm setting up a simulation, during set-up my protein is showing 23
negatively charged and 16 positively charged residues. The problem is that
while running the simulation system is showing
TOTAL CHARGE = 5.02914e-06 e .
According to calculation there should be total charge =-7, which is not the
case here.
Can someone help me out in this problem.
***** Message from SEQRDR ***** THE SYSTEM CONTAINS 45 TITRATABLE GROUPS
THE USER MUST PREDETERMINE THE PROTONATION STATE THROUGH THE SEQUENCE AND
RTF
HIS - 0 HSD - 0 HSE - 3 HSP - 0 ASP - 8 GLU - 15 LYS - 16 TYR
- 3
Info: TOTAL CHARGE = 5.02914e-06 e
Thanks in advance,
Abhishek
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