Subject: CHARMM: Crystal problem

From: tluchko <tluchko<<at>>ualberta.ca>
Date: Fri, 1 Aug 2003 12:19:53 -0600

Hello,

I've been try to run some PBC simulations under CHARMM but I keep running into 
the following error:

      ***** LEVEL -5 WARNING FROM <MBUILD> *****
      ***** Crystal metric matrix is singular.
      ******************************************
      BOMLEV ( -2) IS REACHED - TERMINATING. WRNLEV IS  5

Not every system does this but a large number do.  Of those that do some are 
ok if I increase the initial box size by a couple of Angstroms in each 
dimension.  All of the systems that give me problems do so after I solvate 
them.  Does anyone have any suggestions as to what is causing this problem and 
how to fix it?

Thank you,

Tyler

.oOOo..oOOo..oOOo..oOOo..oOOo..oOOo..oOOo..oOOo..oOOo..oOOo..oOOo..oOOo..oOOo.
      Tyler Luchko                                       Masters Student
      Deparment of Physics                                  780-492-5519
      University of Alberta                          tluchko<<at>>ualberta.ca
      Edmonton, Alberta, Canada                                    p442a