Hello,
I am calculating the SASA of linear alkanes. I prepared all relevant files
in antechamber. Figures derived in Molsurf do not tally with the literature
for same probe radii (1.4 Å)
For example for the CH4 Molsurf (Amber8) gives 47.1 (only minor changes when
going from PARSE to Bondi radii)
The literature (J.Phys.Chem B, 104, 2000, 6275) gives 141.2 (using the
Connolly algorithm).
Using the VEGA software (J. Comput. Chem, Vol. 16 N3, 273-284, 1995) I get
142.7.
Any comment on that would be very helpful.
Regards,
John
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Apr 19 2005 - 13:53:00 PDT
