14 lines
528 B
Plaintext
14 lines
528 B
Plaintext
# set up two variables for Phi and Psi dihedral angles
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phi: TORSION ATOMS=5,7,9,15
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psi: TORSION ATOMS=7,9,15,17
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#
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# Impose an umbrella potential on CV 1 and CV 2
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# with a spring constant of 500 kjoule/mol
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# at fixed points on the Ramachandran plot
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#
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restraint-phi: RESTRAINT ARG=phi KAPPA=100 AT=LAMBDA1
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restraint-psi: RESTRAINT ARG=psi KAPPA=100 AT=LAMBDA2
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# monitor the two variables and the bias potential from the two restraints
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PRINT STRIDE=10 ARG=phi,psi,restraint-phi.bias,restraint-psi.bias FILE=COLVAR UPDATE_FROM=50
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