Dear AMBER users,
My input file does not work, because of an error in the &ctrl namelist, but I
cannot figure out where the problem lies exactly (the error message sure is not
really helpful either).
Please find my output below and point out any mistakes.
Thanks,
Thomas
-------------------------------------------------------
Amber 10 SANDER 2008
-------------------------------------------------------
| Run on 09/10/2009 at 12:43:11
[-O]verwriting output
File Assignments:
| MDIN: emim_trif_50.start
| MDOUT: /scratch/anubis/amber/emim_trif_50/out/emim_trif_50-1.out
|INPCRD: emim_trif_50.inpcrd
| PARM: emim_trif_50.prmtop
|RESTRT: /scratch/anubis/amber/emim_trif_50/rst/emim_trif_50-1.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: /scratch/anubis/amber/emim_trif_50/dcd/emim_trif_50-1.mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
|INPTRA: inptraj
|
Here is the input file:
EMIM TRIF 50: 100ps slice
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
iwrap = 1,
cut = 10.0,
skinnb = 4.0,
ipol = 0,
ntpr = 1000,
ntwr = 0,
ntc = 2,
ntf = 2,
ntt = 3,
gamma_ln = 1.0,
tempi = 300.0,
temp0 = 300.0,
dt = 0.002,
nstlim = 50000,
nscm = 5000,
ntwx = 50,
ntwv = 0,
ioutfm = 1
/
error in reading namelist cntrl
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Received on Mon Sep 14 2009 - 13:39:57 PDT
