Dear Amber User's,
I have carried out a MD simulation with following input file..
*md.in*
&cntrl
imin=0,
irest=1,
ntx=7,
ntb=2,
ntp=1,
scee=1.2,scnb=2.0,
iwrap=1,
pres0=1.0,
taup=2.0,
ntc=2, ntf=2,
ntt=3, gamma_ln=1.0,
temp0=300.0,
ntpr=2000, ntwx=2000,
nstlim=250000,
dt=0.002,
cut=10.0
/
Here, some extra line is coming in the out put file like ''wrapping first
mol''
NSTEP = 204000 TIME(PS) = 5438.000 TEMP(K) = 303.55 PRESS =
-82.3
Etot = -2429.1029 EKtot = 2836.5846 EPtot =
-5265.6875
BOND = 265.6921 ANGLE = 680.5595 DIHED =
3077.2740
1-4 NB = 234.0765 1-4 EEL = 9799.2699 VDWAALS =
1278.0487
EELEC = -20600.6082 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 969.7679 VIRIAL = 1042.8679 VOLUME =
41161.3393
Density =
1.1310
Ewald error estimate: 0.1312E-03
------------------------------------------------------------------------------
wrapping first mol.: 34.51532 0.00000 0.00000
wrapping first mol.: 34.52674 0.00000 0.00000
wrapping first mol.: 34.53183 0.00000 0.00000
wrapping first mol.: 34.52109 0.00000 0.00000
wrapping first mol.: 34.52109 0.00000 0.00000
Why this wrapping first mol is written in the out put file?
is this a error?
--
*With Best Regards
Subrata
PhD Student
Dept of Chemistry.
IIT G
*
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Received on Mon Sep 03 2012 - 21:00:02 PDT
