Hi,
A small correction.
If I use rdparm printLennardJones parameters I get that
A = 629362.17
C = 625.27
and I assume that these units are (kcal/mol)^(1/12 or 1/6) *A as the van
der waals energy is in kcal/mol.
Using these parameters the vdw energy corresponding to r = 2.7 A is a
positive number.
The printTypes command gives
Type r* eps
OW 1.7767 0.1553
The vdw energy here corresponding to r = 2.7A is a negative number.
I thought that A = eps*(r*)^12 =153.65 and
C = 2*eps *(r*)^6 = 9.77
but these are different than the values given by the printLennardJones
command in rdparm.
Can anyone plese help me to figure out what is the correct relation?
Thank you,
Ioana
Received on Sun May 04 2003 - 23:53:01 PDT
