资 源 简 介
This is a really simple code to:
* read a file containing the topologies/parameters of a system (prmtop);
* read a MM simulation trajectory file in amber format;
* compute interaction energies in the trajectory.
It was originally developed to compute interaction energies between a ligand and a given residue in the active site, for example. However, but might be useful to evaluate interaction energies between two residues in a protein or even between one residue/ligand and the whole environment (i.e., all other atoms in the system).
In order to compile the provided source code, the user will need:
* a c++ compiler (works fine with gnu g++, intel, MinGW);
* the the gzstream library (which requires the zlib library). This libray adds the support to read the gzipped trajectory files. This library can be obtained from http://www.cs.unc.edu/Research/compgeom/gzstream.
* The netcdf library ( http://www.unidata.ucar.edu/software/netcdf );
Supported trajectory formats
