[AMBER] the force constant in umberlla simpling

From: Sun <sunbintyy.163.com>
Date: Sun, 31 Aug 2014 16:35:42 +0800 (CST)

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 !

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Received on Sun Aug 31 2014 - 02:00:02 PDT
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