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