Subject: SHAKE in Charmm

From: "Xiang(Simon) Wang" <[email-masked]>
Date: Wed, 27 Jun 2001 15:08:24 -0400 (EDT)

Dear CCLers:

I met the following ERROR message when running SHAKE BONH within a TIP3
droplet model:

CHARMM> SHAKE BONH
SHKSET: *** ERROR *** NO. OF CONSTRAINTS 45091 IS LARGER THAN MAXSHK 45090
*** LEVEL -2 WARNING *** BOMLEV IS -2

My version of Charmm is c25b2, compiled w/ large and FULL.

Please give me your valuable advices or suggestions. Thanks a lot.

Xiang(Simon) WANG