Calculations

CalcSecondarycalculate secondary structure
CalcRmsdcalculate RMSDs and displacements
CalcMatchcalculate best matching structure parts
CalcClusterreduce number of structures
CalcSurfacecalculate solvent accessible surface
CalcPotcalculate electrostatic potential
CalcShiftcalculate ring current shifts
CalcAtomcalculate missing atom coordinates
CalcBondcalculate bonds between close atoms
CalcHbondfind H-bonds
CalcVdwfind Van der Waals violations
CalcDistfind short distances between atoms
CalcAnglecalculate angular order parameters
CalcHelixcalculate angles between helix axes
CalcAxiscalculate lengths of principal axes
CheckBondcheck number of bonds
CheckUplcheck upper limits
CheckLolcheck lower limits
CheckAcocheck angle constraints

Last modified: Mon Jan 20 19:44:58 CST 2003

Reto Koradi, kor@mol.biol.ethz.ch