ERROR Message in Charmm
Dear CCLers:
I got the following error message when reading a protein structure
solvated by a water droplet model:
**** 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 = 5 MAXSEG = 1000 NATOM = 42454 MAXA = 25140 NBOND = 42520 MAXB =
25140
NTHETA = 25666 MAXT = 25140 NPHI = 20579 MAXP = 50280 NIMPHI = 1333 MAXIMP
= 9200
NNB = 0 MAXNB = 17200 NDON = 896 MAXPAD = 8160 NACC = 12322 MAXPAD = 8160
NRES = 12062 MAXRES = 14000 NATC = 193 MAXATC = 500 NCB = 225 MAXCB = 1500
NCT = 554 MAXCT = 15500 NCP = 662 MAXCP = 3000 NCI = 65 MAXCI = 600
NCH = 0 MAXCH = 3200 NCN = 5565 MAXCN = 20000
I notice that the number of atoms and bonds has exceeded the maximum
limit. Does it mean I reach the calculation capacity of Charmm?
Any advices and suggestions are highly appreciated.
Xiang WANG