Dear
Amber User,
I want to run another md run from the previous restart file ( md.rst file)
with the same input file but it is not runing.
the output file stop at this stage
|INPTRA: inptraj
|
Here is the input file:
equilibration in NPT without any restriction on solute
&cntrl
imin=0,
irest=1,
ntx=7,
ntb=2,
ntp=1,
scee=1.0,scnb=1.0,
pres0=1.0,
taup=2.0,
ntc=2, ntf=2,
ntt=3, gamma_ln=1.0,
temp0=315.0,
ntpr=2000, ntwx=2000,
nstlim=400000,
dt=0.002,
cut=9.0
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| 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 = 19.976
| INFO: Old style PARM file read
why this is happening ?
--
*With Best Regards
Subrata
PhD Student
Dept of Chemistry.
IIT G
*
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Received on Tue May 07 2013 - 04:30:03 PDT
