[gmx-developers] Re: site specific dH/dl

[Lishan Yao]

Hi Michael and Berk,
   Thank you both for the response. Certainly if there is any coupling between the two sites (direct or indirect), the calculation will be flawed. As mentioned by Berk that if the sites are not coupled, it will be very useful to have this function. Considering I have about 100 more mutations to make, it will save me a lot of time (I need to group them carefully). The practical question is where the related code is located.

Best,
Lishan