Created
January 31, 2012 13:53
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Theta and phi colvars
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| colvarsTrajFrequency 50 | |
| colvarsRestartFrequency 50000 | |
| colvar { | |
| name theta | |
| width 1 | |
| lowerboundary 20 | |
| upperboundary 160 | |
| lowerWallConstant 10 | |
| upperWallConstant 10 | |
| outputValue | |
| outputVelocity | |
| outputSystemForce | |
| outputAppliedForce | |
| angle { | |
| oneSiteSystemForce | |
| group1 { atomnumbers 173 174 175 176 177 181 185 189 193 194 } ; | |
| group2 { dummyAtom (3.1630001068115234,-0.061000000685453415,-0.6990000009536743) } ; | |
| group3 { dummyAtom (3.1630001068115234,-0.061000000685453415,9.300999999046326) } ; | |
| } | |
| } | |
| colvar { | |
| name phi | |
| width 1 | |
| lowerboundary -150 | |
| upperboundary +150 | |
| lowerWallConstant 10 | |
| upperWallConstant 10 | |
| outputValue | |
| outputVelocity | |
| outputSystemForce | |
| outputAppliedForce | |
| dihedral { | |
| oneSiteSystemForce | |
| group1 { atomnumbers 173 174 175 176 177 181 185 189 193 194 } ; | |
| group2 { dummyAtom (3.1630001068115234,-0.061000000685453415,-0.6990000009536743) } ; | |
| group3 { dummyAtom (3.1630001068115234,-0.061000000685453415,9.300999999046326) } ; | |
| group4 { dummyAtom (13.163000106811523,-0.061000000685453415,9.300999999046326) } ; | |
| } | |
| } | |
| histogram { | |
| name hist | |
| colvars theta phi | |
| } | |
| abf { | |
| name CAO_TP | |
| colvars theta phi | |
| fullsamples 200 | |
| } |
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