Dear Amber users,
I am running an umbrella sampling simulation and only for some windows I
am coming across this nfft error (ERROR: nfft1 must be in the range
of 6 to 512!...see below).
This error has been mentioned a couple of times in the mailing list, but
I cannot find a solution that applies to my case.
I didn't change the nfft settings and I think the box size is
reasonable. Could there be something wrong with the installation?
This is the tleap log regarding the box:
Solute vdw bounding box: 58.684 56.546 93.631
Total bounding box for atom centers: 78.684 76.546 141.291
Solvent unit box: 18.774 18.774 18.774
(using default radius 1.500000 for Pb)
(using default radius 1.500000 for Pb)
(using default radius 1.500000 for Pb)
Total vdw box size: 81.892 79.440 143.995 angstroms.
Volume: 936763.487 A^3
Total mass 481227.992 amu, Density 0.853 g/cc
Added 24020 residues.
This is cpptraj's parminfo:
Topology solvated.prmtop contains 78643 atoms.
Title: default_name
Original filename: solvated.prmtop
24448 residues.
24012 molecules.
78718 bonds (75264 to H, 3454 other).
12100 angles (7390 with H, 4710 other).
30312 dihedrals (15386 with H, 14926 other).
Box: Orthogonal
24000 solvent molecules.
GB radii set: modified Bondi radii (mbondi)
Here is the input file:
production phase, NPT, 2.5ns
&cntrl
imin = 0,
ntx = 5,
irest = 1,
ntpr = 250,
ntwr = 625000,
ntwe = 250,
ntwx = 250,
ntwprt = 6637,
ioutfm = 1,
iwrap = 1,
ntf = 2,
ntc = 2,
cut = 9.0,
ntt = 3,
temp0 = 298.15,
gamma_ln = 1.0,
ig = -1,
ntp = 1,
barostat = 2,
nstlim = 625000,
dt = 0.004,
ntr = 1,
restraint_wt = 50.0,
restraintmask = ':1-3',
nmropt = 1,
pencut = -1,
/
&wt type = 'END', /
DISANG=disang.rest
LISTOUT=POUT
/
Note: ig = -1. Setting random seed to 944742 based on wallclock time in
microseconds.
| ERROR: nfft1 must be in the range of 6 to 512!
| ERROR: nfft2 must be in the range of 6 to 512!
| ERROR: nfft3 must be in the range of 6 to 512!
| ERROR: a must be in the range of 0.10000E+01 to 0.10000E+04!
| ERROR: b must be in the range of 0.10000E+01 to 0.10000E+04!
| ERROR: c must be in the range of 0.10000E+01 to 0.10000E+04!
Input errors occurred. Terminating execution.
--
M.Sc. Andreas Tosstorff
Lehrstuhl für Pharmazeutische Technologie und Biopharmazie
Department Pharmazie
LMU München
Butenandtstr. 5-13 ( Haus B)
81377 München
Germany
Tel.: +49 89 2180 77059
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jun 08 2017 - 06:00:04 PDT
