Dear Amber developers and users,
I am so sorry to send similar question
again.
I am trying to recalculate energy from
an obtained MD trajectory,
Where IDECOMP = 1 and NTB = 1.
To confirm the available MD input,
I changed the input file in
~/amber12/test/trajene_box,
But it does not work.
Total energy was calculated but the
decomposition was not printed, properly.
I will show both of input files;
original one and modified one.
I am most grateful if you give me some
advice to improve this situation,
Or would you let me know that Amber12
does not work in this situation, if so.
Sincerely yours,
Kurisaki
>Original Input files:
TIP3P PP
&cntrl
imin = 5, ntx = 1, irest = 0,
ntt = 1, tautp = 1.0, temp0 = 300.0,
tempi = 300.0,
ntc = 2, ntf = 1, ntb = 2,
ntp = 1, taup = 1.0,
ntwx = 10, ntwe = 0, ntwr = 10, ntpr
= 10, ioutfm = 0,
cut = 8.0, iwrap = 1,
&end
>Modified one:
TIP3P PP
&cntrl
imin = 5, ntx = 1, irest = 0,
ntt = 1, tautp = 1.0, temp0 = 300.0,
tempi = 300.0,
ntc = 2, ntf = 1, ntb = 1,
ntwx = 10, ntwe = 0, ntwr = 10, ntpr
= 10, ioutfm = 0,
cut = 8.0, iwrap = 1,
idecomp = 1,
/
Residues considered as REC
RRES 1 2
END
Residues considered as LIG
LRES 3 4
END
Residues to print
RES 1 4
END
END
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 19 2012 - 20:00:03 PDT
