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AMBER Archive (2002)Subject: ewald bomb
From: Vlad Cojocaru (Vlad.Cojocaru_at_mpi-bpc.mpg.de)
Dear Amber users,
Could somebody give me some advices about what I sould change to the script?
# MD with heating to 500K and then cooling down back to
nmropt =
ntf = 2, ntb =
ibelly = 0, ntr =
nstlim =
tempi =
ntp = 1, pres0 =
ntc = 2, tol =
&end
&wt
type='TEMP0', istep1=0,
&wt
type='TEMP0', istep1=1001,
&wt
type='TEMP0', istep1=3001,
&wt
type='TAUTP', istep1=0,
&wt
type='TAUTP', istep1=3001,
&wt
type='TAUTP', istep1=11001,
&wt
type='TAUTP', istep1=13001,
&wt
type='TAUTP', istep1=14001,
&wt
&rst
-- Vlad Cojocaru Max Planck Institut for Biophysical Chemistry Deparment: 060 Am Fassberg 11, 37077 Goettingen, Germany tel: ++49-551-201.1389 e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
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