Molecular Dynamics, Cheminformatics, Charmm, Amber, Computational Chemistry.
30.33 W00A ATOM 2701 OH2 TIP3 A 516 9.107 -21.531 -21.490 1.00 19.31 W00A ATOM 2702 OH2 TIP3 A 517 5.754 3.176 -12.816 1.00 21.11 W00A Read it in in CHARMM: ! Inputs and Variables !------------------------- set in = water_xray set segi = W00A set out = results/step2_h_xwat Next we want to pass in