Hi I am doing MMPBSA calculation
I need some help to figure out that I should use inp=2 or inp=1 in PB.
Moreover some place I can see people using script for PB analysis in
istrng=0.100, prbrad=1.4, radiopt=0, inp=2,
indi=1.0, exdi=80.0, sander_apbs=0, scale=2.0,
cavity_surften=0.0378, cavity_offset=-0.5692
/
At some place
istrng=0.100,
inp=2, radiopt=0
/
At manual
istrng=0.100,
/
So I am unable to find out what are other terms for, moreover I am seeing if I go with manual and does not use inp=1 or 2 then I get an error
PB Bomb in pb_aaradi(): No radius assigned for atom 66 CB 2C
So now I am confused which script to follow, first one or second one, as the script given in manual is giving error.
Moreover among those two script I should use inp =1 or inp=2 that also concerns me.
As I cannot find what is difference between both of them.
Thanking you,
-AT
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Received on Fri Jul 15 2016 - 09:00:02 PDT
