pele.utils.amber

class pele.utils.amber.readAmberParam

Source

class readAmberParam:

Extract info from coords.prmtop

prmtop:

string with the full coords.prmtop file

bondConn:

list of 2-ples such that bondConn[i][0] and bondConn[i][1] are the atom numbers of the i-th bond; atom numbers start at 1

TODO: deprecate – use OpenMM parser instead (11 Jan 13)