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14. Command Overview

14. 10. Calculations

CalcSecondary

calculate secondary structure

CalcRmsd

calculate RMSDs and displacements

CalcMatch

calculate best matching structure parts

CalcCluster

reduce number of structures

CalcSurface

calculate solvent accessible surface

CalcPot

calculate electrostatic potential

CalcShift

calculate ring current shifts

CalcAtom

calculate missing atom coordinates

CalcBond

calculate bonds between close atoms

CalcHbond

find H-bonds

CalcVdw

find Van der Waals violations

CalcDist

find short distances between atoms

CalcAngle

calculate angular order parameters

CalcHelix

calculate angles between helix axes

CalcAxis

calculate lengths of principal axes

CheckBond

check number of bonds

CheckUpl

check upper limits

CheckLol

check lower limits

CheckAco

check angle constraints


MOLMOL Manual - 7 Oct 1997

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