Hi all users
I use sander to conduct a short minimization, I do my minimization in two
steps and I have successfully minimized!
I can see box's information in output file:
NATOM = 49755 NTYPES = 18 NBONH = 47961 MBONA = 1833
NTHETH = 4028 MTHETA = 2484 NPHIH = 8017 MPHIA = 6084
NHPARM = 0 NPARM = 0 NNB = 81261 NRES = 15617
NBONA = 1833 NTHETA = 2484 NPHIA = 6084 NUMBND = 52
NUMANG = 112 NPTRA = 52 NATYP = 33 NPHB = 1
IFBOX = 2 NMXRS = 73 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Memory Use Allocated
| Real 3169401
| Hollerith 164884
| Integer 1840083
| Max Pairs 28658880
| nblistReal 597060
| nblist Int 1676292
| Total 155754 kbytes
| Note: 1-4 EEL scale factors are being read from the topology file.
| Note: 1-4 VDW scale factors are being read from the topology file.
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
BOX TYPE: TRUNCATED OCTAHEDRON
The second step is the heating of the system from 0 to 300 K, this step does
completely but there aren't any box's information in output file!
Flags:
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 36.357
| New format PARM file being parsed.
| Version = 1.000 Date = 05/04/15 Time = 18:36:49
NATOM = 49755 NTYPES = 18 NBONH = 47961 MBONA = 1833
NTHETH = 4028 MTHETA = 2484 NPHIH = 8017 MPHIA = 6084
NHPARM = 0 NPARM = 0 NNB = 81261 NRES = 15617
NBONA = 1833 NTHETA = 2484 NPHIA = 6084 NUMBND = 52
NUMANG = 112 NPTRA = 52 NATYP = 33 NPHB = 1
IFBOX = 0 NMXRS = 73 IFCAP = 0 NEXTRA = 0
NCOPY = 0
my input file was :
heat complex
&cntrl
imin=0,irest=0,ntx=1,
nstlim=25000,dt=0.002,
ntc=2,ntf=2,
cut=8.0, ntb=1,
ntpr=100, ntwx=100,
ntt=3, gamma_ln=2.0,
tempi=0.0, temp0=300.0,
ntr=1,
restraintmask = ':!(:WAT) & !(:Cl-) & !(:Na+)' ! keep solutes fixed,
restraint_wt=2.0,
nmropt=1
/
&wt TYPE='TEMP0', istep1=0, istep2=25000,
value1=0.1, value2=300.0, /
&wt TYPE='END' /
for next step, I need box's information and I have this error:
(NTB /= 0 && NTP /= 0) but IFBOX == 0
This combination is not supported
Can you help me? please give your valuable comments.
Thanks in advance.
Best Regards
Fatemeh
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu May 07 2015 - 07:00:04 PDT
