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