[gmx-users] converting the normal hormonic potential bond to Fourth power potential bond?
rajiv at kaist.ac.kr
Wed Apr 10 15:46:51 CEST 2013
I am getting confusion with converting the normal hormonic potential bond ( which is used in charmm27) to Fourth power potential bond ( gromos43a1).
The value of C-O force constant, bond stretch and distance are in charmm is 518816.0, 0.123 and 0.12. Hence I used this value for converting to gromos type by using Fourth power potential bond equation and end up with value of 1.29189542054402. But the value of force constant in gromos for C-O is mentioned like this
#define gb_4 0.1230 1.6600e+07
; C - O 1200
Here i dont understand what i am missing here.
Some guidance or suggestion or really appreciated. Thanks.
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