Dear Amber Users
I am getting following error on running MM-PBSA calculation. After reading
previous threads I have to add in
~/amber14/AmberTools/src/sander/mdread2.F90. But i am just confused what
else need to be added
Beginning GB calculations with ~/amber14/bin/sander
calculating complex contribution...
bad atom type: O3
But i am just confused on what is needed here for atomtype O3
else if (atomicnumber .eq. 8) then
if (atype == 'O ') then
x(l165-1+i) = 1.60d0 + 1.4d0
x(l170-1+i) = 0.68563d0
x(l175-1+i) = -0.1868d0
x(l180-1+i) = -0.00135573d0
x(l185-1+i) = 0.00023743d0
else if (atype == 'O2') then
x(l165-1+i) = 1.60d0 + 1.4d0
x(l170-1+i) = 0.88857d0
x(l175-1+i) = -0.33421d0
x(l180-1+i) = -0.0018683d0
x(l185-1+i) = 0.00049372d0
--
regards
Bharat Lakhani
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Received on Mon Aug 03 2015 - 15:30:03 PDT
