[AMBER] internal energy in TI decomposition

From: Schackert Nico <Nico.Schackert.student.uibk.ac.at>
Date: Mon, 27 Jan 2014 16:13:28 +0100

Dear AMBER users,

I'm performing TI calculations in Amber12 with energy decomposition
(idecomp=1). Van der Waals and electrostatics contributions are fine,
but I do not get any internal energies; all values in that column
remain 0.
Is there anything I'm missing? Setting RRES seems to only cause
troubles with group numbers and residues therein.
I'm posting my input file below (including an additional restraint).
Thanks for your help, kind regards from University of Innsbruck,
Nico Schackert

--
NPT production
&cntrl
   ntx=5, irest=1,
   ntwx=0, ntwr=20000,
   ntb=2, cut=8,
   nstlim=100, dt=0.001,
   temp0=300, tempi=300, ntt=3, gamma_ln=2,
   ntp=1, pres0=1, taup=2,
   icfe=1, ntf=1, ntc=1,
   clambda=0.025, nmropt=1,
   ifsc=1, idecomp=1,
   scmask=':IIA.H2',
&end
/
&wt TYPE='END'
/
LISTOUT=POUT
DISANG=RESTRAINTS.dat
protein
RES 1 6904
END
END
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Received on Mon Jan 27 2014 - 07:30:02 PST