lamp_mac/ATOMS/
hydrate.pro
top HYDRATE
HYDRATE, solute, nSolute, solvent, nSolvent, SolventHole, tolerance
** ******* ** User callable ** call is ** hydrate, 'peg.car', 40, 'h2o.car', 99, 'h2o_hole.car', 1.0 ** ** Routine to hydrate a solute molecule ** read cubic box of many water molecules: .car format from Mat Studio ** 'solute' file, 'nsolute' atoms ** read similar cubic box with one solute molecule: .car format from Mat Studio ** 'solvent' file, 'nsolvent' atoms ** eliminate water molecules that conicide with the solute molecule ** 'tolerance' typically 1A *** output box with solvent and hole for solute ** ** CAR format has header, block 9 columns by n rows, where n is number of atoms ** ****************************************************************************
Parameters
- solute
- nSolute
- solvent
- nSolvent
- SolventHole
- tolerance
File attributes
Modification date: | Tue Oct 1 14:45:53 2013 |
Lines: | 102 |