[AMBER] MM-PBSA atom types

From: bharat lakhani <lakhbharat.gmail.com>
Date: Mon, 3 Aug 2015 18:24:53 -0400

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

Bharat Lakhani
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Received on Mon Aug 03 2015 - 15:30:03 PDT
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