peptide.colvars
a8a95efae3e7lammps-icms

peptide.colvars
View Options

			# collective variable example: monitor distances

			colvarsTrajFrequency 1 # output every 10 steps
			colvarsRestartFrequency 1000

			colvar {
			name one

			distance {
			group1 {
			atomNumbers 2 4 5 6
			}
			group2 {
			atomNumbers 37
			}
			}
			}

			colvar {
			name two

			distance {
			group1 {
			atomNumbers 80 82 83 84
			}
			group2 {
			atomNumbers 37
			}
			}
			}

			harmonic {
			name h_pot
			colvars one two
			centers 10.00 10.0
			forceConstant 100.0
			}