Dear Amber users
I am trying to use Glycam for the study of carbohydrates.
I load the last version of the glycam force fiel, I builded the topology
and coordinates files with Leap, and when I try to minimize my structure
with Sander
I have the following error message in the output file:
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MEM_ALLOC
| NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
| New format PARM file being parsed.
| Version = 1.000 Date = 01/22/04 Time = 08:45:10
NATOM = 294 NTYPES = 8 NBONH = 140 MBONA = 168
NTHETH = 322 MTHETA = 252 NPHIH = 616 MPHIA = 601
NHPARM = 0 NPARM = 0 NNB = 1779 NRES = 14
NBONA = 168 NTHETA = 252 NPHIA = 601 NUMBND = 10
NUMANG = 21 NPTRA = 22 NATYP = 8 NPHB = 1
IFBOX = 0 NMXRS = 21 IFCAP = 0 NEXTRA = 0
| Memory Use Allocated
| Real 24078
| Hollerith 1780
| Integer 613606
| Max Pairs 43071
| Max Rstack 2000000
| Max Istack 2000000
Found a non-zero 10-12 coefficient, but source was not compiled with
-DHAS_10_12.
If you are using a pre-1994 force field, you will need to re-compile
with this flag.
Here is my input file:
#optimization
&cntrl
imin = 1,
maxcyc = 10000, ncyc = 5000,
ntx = 1,
scee = 1.0, scnb= 1.0,
ntb = 0, igb = 0,
&end
Could someone explain me what does it mean? If I am not wrong, the new
version of glycam is not a pre-1994 force field.
How can I solve this problem?
Thanks very much in advance
Itziar Maestre
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Received on Fri Jan 23 2004 - 17:53:01 PST
