Dear amber users,
I have a problem when i try to begin sander after job die. It show error at
the end of out file which show here below:-
equil2.out
Here is the input file:
heat ras-raf
&cntrl
imin=0,irest=1,ntx=5,
nstlim=148000,dt=0.002,
ntc=2,ntf=2,
cut=8.0, ntb=2, ntp=1, taup=2.0,
ntpr=1000, ntwx=1000,
ntt=3, gamma_ln=2.0,
temp0=300.0,
/
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags:
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
peek_ewald_inpcrd: SHOULD NOT BE HERE
and the end of rst file is shown here:
equil.rst
end of file
0.1158442 0.0034209 -0.1880667 -0.2611832 0.6159938 0.0356480
-0.1702497 0.0834863 -0.0236473 0.0219285 -0.0337172 0.0520130
-0.2057171 0.0938851 0.4554208 0.1215038 -0.4387970 -0.1657079
-0.2094962 -0.0511841 -0.1332011 0.2905402 0.5463824 -0.3891711
-0.4897937 -0.5227692 -0.0726845 -0.1418198 -0.0038642 0.1778031
0.2470789 -0.1056579 -0.1661152 1.0015408 -0.4809184 0.0302057
-0.2518932 0.1004485 0.1605738 -0.9706663 -0.8502000 -0.0749598
-0.4526771 -0.1580437 0.1467325 -0.0083844 0.1081232 0.1225735
0.2637010 -0.7594001 0.5247114 -0.2783051 0.8794519 -0.2053294
-0.2813098 0.1164523 -0.2792391 0.5998864 0.6746857 -0.2420203
0.4517652 -0.8129144 -0.3797197 0.1574909 -0.0732390 0.0087053
-0.0653241 -0.0394696 0.2901497 0.0858859 -0.1262879 0.0460561
-0.3345731 -0.2164283 -0.4103812 0.0138714 0.5943789 -0.4453507
-0.3056044 -0.2171315 0.4107326 -0.0049606 -0.1484431 -0.0739576
-0.2638457 0.0315161
So, my question is how to obtain the right rst file in order to run sander ?
Any helps will be thanks,
Jitrayut Jitonnom, Ph.D.(candidate)
Dept. of Chemistry,
Computational Simulation,
and Modeling Laboratory (CSML),
Chiang Mai University, Thailand.
Tel: +66(0)6613-4218
Email: jitrayut.018.gmail.com <shafinaz.bri.nrc.ca>
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Received on Sun Nov 12 2006 - 06:07:33 PST
