Dear all,
I performed a PMF calculation with the umbrella sampling by using AMBERv11. In the umbrella sampling, a distance restaint was put on the system and the force constant set in the restaint file was 9 kcal/mol-A2. However, since AMBER does not include the 1/2 in the restraint potential formula, the actual force constant is 18 kcal/mol-A2 and I need to use the value of 18 to calculate the PMF by using WHAM, Is my understanding right ?
Thanks in advance !
-Sun
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Received on Sun Aug 31 2014 - 02:00:02 PDT
