CV:FSWITCH

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Distance

DD, DIS, MDIS, MDISG, ODIS, OPOS, OPOS2, ORAD, ORAD2, POS, RAD

Angle

ANG, ANG2, AXANG, AXANG2, DIH, DIH2, PANG, PVANG

Coordination

CNFF, CNGFF, CNSW, CNGSW, CNRF, CNGRF

Shape

ACYL, ASPH, EVEC, PMGTD, PMOGT, PLANE, RGYR, RMSDT, SANIS

Nucleic Acids

NALBPP, NASBPP, NASBPPOLD, NALSTP, NASSTP, NASSTPOLD, NASBO, NAPBO, NABEND

Puckering

PUCK6Q, PUCK6P, PUCK6T, PUCK5Q, PUCK5P

Special

WORMPOS, WORMANG

Energy

POT, EGAP

Algebra

ADD, SUB, MULT, DIV, FSWITCH, RSWITCH

Definition

Transformation of a given CV using a Fermi-like function.

$\xi = \frac{1}{ 1 + e^{ \beta (\xi_{arg} - \xi_{ref}) } }$

Specification

Section name: CNFF

Key	Type	Default	Description
name	string		unique CV name
arg	string		name of argument CV, the CV must be already defined
steepness	real		factor β [reciprocal unit of the argument CV]
reference	real		reference value of argument CV [the same unit as it has the argument CV]

Keys in bold are mandatory.