Dear Amber users,
I constructed a truncated octahedral water box which has only 64
water molecules, and I wanted to run MD simulation for these 64 water
molecules in periodic boundary condition with cut = 999.0. But I just
came across a problem, which reported the error like following:
|Largest sphere to fit in unit cell has radius = 6.450
| New format PARM file being parsed.
| Version = 1.000 Date = 10/27/15 Time = 20:05:34
NATOM = 195 NTYPES = 2 NBONH = 195 MBONA = 0
NTHETH = 0 MTHETA = 0 NPHIH = 0 MPHIA = 0
NHPARM = 0 NPARM = 0 NNB = 260 NRES = 65
NBONA = 0 NTHETA = 0 NPHIA = 0 NUMBND = 2
NUMANG = 0 NPTRA = 0 NATYP = 2 NPHB = 1
IFBOX = 2 NMXRS = 3 IFCAP = 0 NEXTRA = 0
NCOPY = 0
SANDER BOMB in subroutine setup_grids
Resulting cutoff is too small for your lower limit
So, what should I do to solve this problem ? Thanks in advance !
Best regards,
Bob
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Received on Tue Oct 27 2015 - 06:00:06 PDT
