Dear Amber Users,
When I tried to run MD equilibration of 212 acetonitrile in Amber7 recently installed in Linux the following errors shows up. ( The test runs of Amber7 are all passed.)
namelist read: variable not in namelist
apparent state: unit 5 named C3NBOX_eq.in
last format: list io
lately reading sequential formatted external IO
----My MD input is as follows ---
&cntrl
imin = 0,
ntx = 1, irest = 0,
ntxo = 1, ntpr = 50, ntwr = 50, ntwx = 50, ntwe = 50, ntwv = 0,
ntwxm = 0, ntwvm = 0,
ioutfm = 0, ntwprt = 0,
ntf = 1, ntb = 2, idiel = 1, dielc = 1.0, cut = 14.0, nsnb = 10,
ntid = 0, scnb = 2.0, scee = 1.2,
ipol = 1,
ibelly = 0,
nstlim = 40000, t = 0.0, dt = 0.002, dtemp = 30
ntt = 1,
ntp = 1, pres0 = 1.0, taup = 0.2,
ntc = 1, tol= 0.00005
&end
&wt type = 'TEMP0', istep1=0, istep2=5000, value1=0., value2=50. &end
&wt type = 'TEMP0', istep1=5001, istep2=10000, value1=50., value2=100. &end
&wt type = 'TEMP0', istep1=10001, istep2=15000, value1=100., value2=150. &end
&wt type = 'TEMP0', istep1=15001, istep2=20000, value1=150., value2=200. &end
&wt type = 'TEMP0', istep1=20001, istep2=25000, value1=200., value2=250. &end
&wt type = 'TEMP0', istep1=25001, istep2=30000, value1=250., value2=300. &end
&wt type = 'TEMP0', istep1=30001, istep2=40000, value1=300., value2=300. &end
&wt type = 'END' &end
------------------
I could not make out any errors in my input file. Can anyone suggests if there is anything wrong in the input file.
Thanking you,
Best wishes,
Jiten
N. Jiten Singh
Center for Superfunctional Materials
Department of Chemistry
Pohang University of Science and Technology
San 31, Hyojadong, Namgu
Pohang 790-784, Korea
Phone : 82-54-279-5853 ( Lab )
Fax : 82-54-279-8137 (or +82-54-279-3399)
Web : http://www.postech.ac.kr/e
Received on Wed Feb 12 2003 - 05:07:26 PST
