REMARKS Charmm parameter set for water and ions v22 b4 REMARKS FILENAME="water+ions.par" SET ECHO=FALSE END {>>>>>>>>>> Developmental Parameter File for Proteins <<<<<<<<<< >>>>>>>>>>>>>>>>> Using All Hydrogens (ALLH) <<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>> Jan 1993 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<< >>>>>> 410-706-7442 or bitnet: alex,tammy.harvard.edu <<<<<<<<< These files are a beta release; additional parameter development and testing may lead to alteration of the contents.} !----------------------------------------------------------------------------------------------- ! VARIOUS BOND PARAMETERS: Force Constant, Equilibrium Radius !----------------------------------------------------------------------------------------------- BOND HT HT .000 {SD=999999.000} 1.514 ! ALLOW WAT ! FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM) BOND OT HT 450.000 {SD= .026} .957 ! ALLOW WAT ! FROM TIPS3P GEOM !------------------------------------------------------------------------------------------------------ ! VARIOUS ANGLE PARAMETERS: Force Constant, Equilibrium Angle, Urie-Bradley Force Const., ! U.-B. equilibrium (if any) !------------------------------------------------------------------------------------------------------ ANGLE HT OT HT 55.00 {SD= .073} 104.5200 ! ALLOW WAT ! TIP3P GEOMETRY, ADM JR. !------------------------------------------------------------------------------------------------- ! VAN-DER-VAALS PARAMETERS: Energy Well Depth, Distance of Minimum(div. by 2**1/6) ! for "atoms itself", i.e. for X-X interactions; for X-Y interactions the parameters ! values are taken as arithmetic mean of appropriate "atomic" parameters. ! "(1:4)" values refer to special intramolecular interactions between atoms connected through ! three bonds. These interactions are taken into consideration only when NBXMOD switch is set ! to 5 in NBONDS...END statement, which is taken for default (see 10 lines above). !------------------------------------------------------------------------------------------------- NONBONDED HT .0460 .4000 .0460 .4000 ! ALLOW WAT !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete NONBONDED OT .1521 3.1506 .1521 3.1506 ! ALLOW WAT !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete NONBONDED CAL .1200 3.0469 .1200 3.0469 ! ALLOW ION ! optimized before july 89, and need polarization term (BP) ! NONBONDED ZN .2500 1.9422 .2500 1.9422 ! ALLOW ION ! RHS March 18, 1990 NONBONDED CLA .1500 4.2763 .1500 4.2763 ! chloride anion NONBONDED SOD .1000 2.7297 .1000 2.7297 ! from Benoit Roux NONBONDED MG .0010 2.9400 .0010 2.9400 ! from Blaise Prodhom !------------------------------------------------------------------------------------------------- ! VAN-DER-VAALS PARAMETERS: A,B ! for some specific atom pairs. They related to the parameters above as: ! A = 4 * Eps * Sig**12 = E * R**2, ! B = 4 * Eps * Sig**6 = 2 * E * R**6. !------------------------------------------------------------------------------------------------- ! A B A(1:4) B(1:4) ! NBFIX SOD OT 82964.866 439.895 82964.866 439.895 ! from Benoit Roux ! NBFIX SOD ON1 7812.117 55.900 7812.117 55.900 ! from Benoit Roux ! NBFIX MG OT 84928.658 1626.769 84928.658 1626.769 ! From Blaise Prodhom ! NBFIX MG ON1 46273.255 2720.978 46273.255 2720.978 ! From Blaise Prodhom ! NBFIX MG ON2 84928.658 1626.769 84928.658 1626.769 ! From Blaise Prodhom ! NBFIX MG ON3 36779.138 857.661 36779.138 857.661 ! From Blaise Prodhom ! NBFIX MG ON4 84928.658 1626.769 84928.658 1626.769 ! From Blaise Prodhom ! NBFIX MG ON5 84928.658 1626.769 84928.658 1626.769 ! From Blaise Prodhom ! NBFIX MG ON6 84928.658 1626.769 84928.658 1626.769 ! From Blaise Prodhom !--------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------- SET ECHO=TRUE END