CV:EVEC

Navigation: Documentation / Collective Variables / CV:EVEC

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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

The projection of atom configuration onto the essential vector producing the essential coordinate.

Failed to parse (Conversion error. Server ("cli") reported: "[INVALID]"): {\displaystyle \xi = (\bold r^' - \bold r_{a}). \bold v_{e}}

where r^' is the structure superimposed onto the average structure r_a and v_e is the essential vector.

PBC note: The minimum-image convention is not used.

Specification

Section name: EVEC

Key	Type	Default	Description
name	string		unique CV name
group_a	mask		atoms involved in the projection
average	string		name of file with the average structure in the XYZ format, the structure must have the same number of atoms as the group group_a
evec	string		name of file with the essential vector in the format produced by the CATs package

Keys in bold are mandatory.