Re: Problems in NAMD's code about real implementation of function named ComputeNonbondedUtil:calc_pair_energy

From: Peter Freddolino (
Date: Sat Jan 30 2016 - 21:00:17 CST

Dear Ye,
These are actually defined through the repeated inclusions of ComputeNonbondedBase.h found in ComputeNonbondedStd.C and similar files. If you read very carefully (and you fully understand c++ preprocessor macros; if you don’t, then stop and read up before going on) you can figure out how any particular function in the calc_xxx_yyy family is defined. This code is not for the faint of heart — here there be monsters. Most of the actual work is done through the code in ComputeNonbondedBase2.h


> On Jan 29, 2016, at 10:05 AM, yeguoqiao <> wrote:
> Dear:
> When looking into the file named ComputeNonbondedUtil.C and ComputeNonbondedUtil.h file in directory of src/,
> I want to know the real implementation of the function named calc_pair_energy,
> But unfortunately, I only find the definition of the funcion, such as:
> static void calc_pair_energy(nonbonded *);
> But I can not find the real implementation of the function.
> I search the mail-list and documents, and I also google it, but I can not find the answer.
> So I am looking for help about where is the code, which indicates the implementation of the function of calc_pair_energy.
> Very Looking forward to receiving your reply!
> I know this maybe interrupt some of you, but I cannot fix this. So please help me.
> Thanks a lot!
> Best Wishes!
> From Ye

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