Dear Amber users
I've encounterd a problem while trying to minimize a solvated protein. Every
time I try to start sander, I get the following output:
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Amber 6 SANDER Scripps/UCSF 1999
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| Tue Apr 10 18:00:55 2001
[-O]verwriting output
File Assignments:
|MDIN : min_solvent.in
|MDOUT: ./tri02_sol/min_sol2.out
|INPCR: /home/aa3/startstrukturen/triX_(2)_sol/tri2_sol.prmcrd
|PARM : /home/aa3/startstrukturen/triX_(2)_sol/tri2_sol.prmtop
|RESTR: ./tri02_sol/min_sol2.rstrt
|REFC : /home/aa3/startstrukturen/triX_(2)_sol/tri2_sol.prmcrd
|MDVEL: mdvel
|MDEN : mden
|MDCRD: mdcrd
|MDINF: /home/aa3/startstrukturen/triX_(2)_sol/tri2_sol.mdinfo
Here is the input file:
&cntrl
imin = 1,
ntr = 1,
ntpr = 100,
cut = 8.0,
scee = 1.2,
maxcyc = 3000,
ncyc = 3000,
dx0 = 0.03,
&end
#restrain the protein
500.0
RES 1 1266
END
END
-------------------------------------------------------------------------------
&cntrl
1. RESOURCE USE:
getting box info from bottom of parm
getting new box info from bottom of inpcrd
peek_ewald_inpcrd: SHOULD NOT BE HERE
##########################################################################################
Does anyone know what this means?
Thanks a lot for any comments...
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Andrew Aird
3.Physikalisches Institut
Universität Stuttgart
Pfaffenwaldring 57
D 70569 Stuttgart
Tel: +49 711 685-5232
e-mail: a.aird_at_physik.uni-stuttgart.de
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Received on Tue Apr 10 2001 - 09:05:27 PDT
