1########################################################################## 2### ELECTROSTATIC ENERGY FOR METHANOL -> METHOXIDE IONIZATION 3### $Id$ 4### 5### Please see APBS documentation (http://apbs.sourceforge.net/doc/) for 6### syntax help. 7########################################################################## 8 9read 10 mol pqr methanol.pqr 11 mol pqr methoxide.pqr 12end 13 14# METHANOL SOLVATION ENERGY -- SOLVATED STATE 15elec name methanol-solv 16 mg-manual 17 dime 65 65 65 18 grid 0.25 0.25 0.25 19 gcent mol 1 20 mol 1 21 lpbe 22 bcfl mdh 23 ion charge 1 conc 0.000 radius 2.0 24 ion charge -1 conc 0.000 radius 2.0 25 pdie 2.0 26 sdie 78.00 27 chgm spl0 28 srfm smol 29 srad 0.0 30 swin 0.3 31 sdens 10.0 32 temp 300.00 33 calcenergy total 34 calcforce no 35end 36 37# METHANOL SOLVATION ENERGY -- REFERENCE STATE 38elec name methanol-ref 39 mg-manual 40 dime 65 65 65 41 grid 0.25 0.25 0.25 42 gcent mol 1 43 mol 1 44 lpbe 45 bcfl mdh 46 ion charge 1 conc 0.000 radius 2.0 47 ion charge -1 conc 0.000 radius 2.0 48 pdie 2.0 49 sdie 1.00 50 chgm spl0 51 srfm smol 52 srad 0.0 53 swin 0.3 54 sdens 10.0 55 temp 300.00 56 calcenergy total 57 calcforce no 58end 59 60# METHOXIDE SOLVATION ENERGY -- SOLVATED STATE 61elec name methoxide-solv 62 mg-manual 63 dime 65 65 65 64 grid 0.25 0.25 0.25 65 gcent mol 2 66 mol 2 67 lpbe 68 bcfl mdh 69 ion charge 1 conc 0.000 radius 2.0 70 ion charge -1 conc 0.000 radius 2.0 71 pdie 2.0 72 sdie 78.00 73 chgm spl0 74 srfm smol 75 srad 0.0 76 swin 0.3 77 sdens 10.0 78 temp 300.00 79 calcenergy total 80 calcforce no 81end 82 83# METHOXIDE SOLVATION ENERGY -- REFERENCE STATE 84elec name methoxide-ref 85 mg-manual 86 dime 65 65 65 87 grid 0.25 0.25 0.25 88 gcent mol 2 89 mol 2 90 lpbe 91 bcfl mdh 92 ion charge 1 conc 0.000 radius 2.0 93 ion charge -1 conc 0.000 radius 2.0 94 pdie 2.0 95 sdie 1.0 96 chgm spl0 97 srfm smol 98 srad 0.0 99 swin 0.3 100 sdens 10.0 101 temp 300.00 102 calcenergy total 103 calcforce no 104end 105 106# Methanol solvation energy 107print elecEnergy methanol-solv - methanol-ref end 108 109# Methoxide solvation energy 110print elecEnergy methoxide-solv - methoxide-ref end 111 112# Solvation energy difference 113print elecEnergy methoxide-solv - methoxide-ref - methanol-solv + methanol-ref end 114 115quit 116