charmm MAXIMUM error
Dear CCLer:
Now I am trying to practice a few examples which are provided on website
http://www.psc.edu/general/software/packages/charmm/tutorial/crowley
/protein_index.html.
I use example "Snake venom peptide from Green Mamba Snake". When I
take
the second step, i.e. Minimization and solvation , the CHARMM gives
following ERROR MESSEAGE.
--------------------------------------------------------------------------
**** ERROR **** A COUNTER VARIABLE HAS EXCEEDED ITS MAXIMUM ALLOWABLE
VALUE. EXECUTION WILL BE TERMINATED.
THE CURRENT COUNTER VARIABLES AND THEIR MAXIMUM ALLOWED VALUES ARE:
NSEG = 37 MAXSEG = 1000 NATOM = 25296 MAXA = 25140
NBOND = 25316 MAXB =25140 NTHETA = 11323 MAXT = 25140
NPHI = 5183 MAXP = 50280 NIMPHI = 351 MAXIMP = 9200
NNB = 0 MAXNB = 17200 NDON = 271 MAXPAD = 8160
NACC = 7962 MAXPAD = 8160 NRES = 7905 MAXRES = 14000
NATC = 99 MAXATC = 500 NCB =138 MAXCB = 1500
NCT = 341 MAXCT = 15500 NCP = 443 MAXCP = 3000
NCI = 46 MAXCI = 600
---------------------------------------------------------------------------
It shows that NATOM and NBOND has exceeded its maximum value.
Anyone can give me suggestion to fix this problem.
I will appreciate for your help.
Jie