[ moleculetype ] ; molname nrexcl SOL 2 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 OW 1 SOL OW 1 -0.82 15.994 2 HW 1 SOL HW1 1 0.41 1.008 3 HW 1 SOL HW2 1 0.41 1.008 [ settles ] ; OW funct doh dhh 1 1 0.1 0.16330 [ exclusions ] 1 2 3 2 1 3 3 1 2