1 2 3CONTACTMAP ... 4ATOMS1=10,20 SWITCH1={RATIONAL R_0=0.5 D_MAX=2.6 NOSTRETCH} REFERENCE1=0.1 WEIGHT1=0.5 5ATOMS2=20,30 SWITCH2={RATIONAL R_0=0.1 D_MAX=2.6 NOSTRETCH} REFERENCE2=1.1 WEIGHT2=1.5 6ATOMS3=15,25 SWITCH3={RATIONAL R_0=0.2 D_MAX=2.6 NOSTRETCH} REFERENCE3=0.5 WEIGHT3=1.0 7ATOMS4=5,20 SWITCH4={RATIONAL R_0=0.3 D_MAX=2.6 NOSTRETCH} REFERENCE4=0.4 WEIGHT4=0.5 8ATOMS5=40,108 SWITCH5={RATIONAL R_0=0.5 D_MAX=2.6 NOSTRETCH} REFERENCE5=0.3 WEIGHT5=0.25 9LABEL=a 10CMDIST 11... CONTACTMAP 12CONTACTMAP ... 13ATOMS1=10,20 SWITCH1={RATIONAL R_0=0.5 D_MAX=2.6 NOSTRETCH} REFERENCE1=0.1 WEIGHT1=0.5 14ATOMS2=20,30 SWITCH2={RATIONAL R_0=0.1 D_MAX=2.6 NOSTRETCH} REFERENCE2=1.1 WEIGHT2=1.5 15ATOMS3=15,25 SWITCH3={RATIONAL R_0=0.2 D_MAX=2.6 NOSTRETCH} REFERENCE3=0.5 WEIGHT3=1.0 16ATOMS4=5,20 SWITCH4={RATIONAL R_0=0.3 D_MAX=2.6 NOSTRETCH} REFERENCE4=0.4 WEIGHT4=0.5 17ATOMS5=40,108 SWITCH5={RATIONAL R_0=0.5 D_MAX=2.6 NOSTRETCH} REFERENCE5=0.3 WEIGHT5=0.25 18NUMERICAL_DERIVATIVES 19CMDIST 20LABEL=b 21... CONTACTMAP 22 23CONTACTMAP ... 24ATOMS1=1,2 SWITCH1={RATIONAL R_0=0.5 D_MAX=2.6 NOSTRETCH} 25ATOMS2=2,3 SWITCH2={RATIONAL R_0=0.1 D_MAX=2.6 NOSTRETCH} 26ATOMS3=5,2 SWITCH3={RATIONAL R_0=0.2 D_MAX=2.6 NOSTRETCH} 27ATOMS4=4,2 SWITCH4={RATIONAL R_0=0.3 D_MAX=2.6 NOSTRETCH} 28ATOMS5=4,10 SWITCH5={RATIONAL R_0=0.5 D_MAX=2.6 NOSTRETCH} 29LABEL=c 30... CONTACTMAP 31 32MOVINGRESTRAINT ... 33 ARG=c.contact-1 34 STEP0=0 AT0=1. KAPPA0=100.0 35 STEP1=5000 AT1=5. 36 LABEL=steer 37... MOVINGRESTRAINT 38 39 40PRINT ... 41 ARG=a,b,c.contact-1,c.contact-5 42 FILE=colvar 43... PRINT 44 45DUMPDERIVATIVES ARG=a,b FILE=deriv FMT=%8.6f 46 47ENDPLUMED 48 49 50