next up previous contents index
Next: Convention for Hydrogen Up: Files ``" and Previous: Files ``" and

Van der Waals radii

  The values (cf. Eqs. 4.8 and 4.10) in the parameter file ``" are different from those used in the other all-hydrogen force fields. The changes were made to make the van der Waals radii more consistent with those used by other NMR refinement programs. The values have been set such that the van der Waals radii will be exactly like those used by the DISGEO program (Havel and Wüthrich 1984) when REPEl (Section 3.2.1) is set to 0.8. In addition, van der Waals radii of potential hydrogen bond donor--acceptor pairs have been reduced by appropriate NBFIx statements. The actual van der Waals radii used for different values of REPEl are given in the table below (in Å).

It should be noted that the van der Waals radii in ``" are not appropriate with the standard Lennard-Jones potential (Eq. 4.8).

Web Manager
Sat Mar 11 09:37:37 PST 1995