CV:NALBPP

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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 local base-pair parameters for the A:B base-pair fully compatible with the 3DNA definition.

IMPORTANT: It is critical that the A and B bases are not separated during simulation due to imaging of DNA chains into the simulation box. Use ether topjoinmol from CATs to merge both chains into a single molecule or use the correct value of iwrap in sander or pmemd.

Specification

Section name: NALBPP

Key	Type	Default	Description
name	string		unique CV name
group_a	mask		atoms for the base A ring
reference_a	string		name of the file with the reference structure in the XYZ format, the structure must have the same number of atoms as the group group_a
group_b	mask		atoms for the base B ring
reference_b	string		name of the file with the reference structure in the XYZ format, the structure must have the same number of atoms as the group group_b
parameter	string		type of parameter (one of): shear, stretch, stagger, buckle, propeller, opening
skip_mass_test	logical	.false.	if .true. it does not control atom masses between the system and loaded reference structures

Keys in bold are mandatory.