AMBER Archive (2002)

Subject: Extra points

From: Sarah Tschampel (tschampe_at_sunchem.chem.uga.edu)
Date: Thu Aug 15 2002 - 15:25:45 CDT

Hi,

I am attempting to add EPs to a carbohydrate force field to make it
compatable with the AMBER force field. After preparing the prep files I
would like to test them in SANDER and compare the results to the same
carbohydrates without EPs. At this point, I am only doing MeAGlu,
solvated in a box of tip3p waters. The glucose residue has 12 EPs and the
methoxy group 2 EPs... so 2 for every oxygen.

The sander run crashes with the error "MAX13 EXCEEDED"

Since, the glucose residue contains more EPs than the standard AA, I am
assuming that there is a maximum number, because when i removed two EPs,
the error "MAX14 EXCEEDED" was returned, but when I removed two additional
EPs there was not a problem, so no problem with 6 EPs on a single residue.
I examined the extra_pts.f file, but could
not determine if or what the maximum is.

Any help would be greatly appreciated,
Sarah