Hello everyone,
I have a question concerning the Amber Interface and using the torsion driver
that is posted in the FAQ's on the amber page.
I am using amber 5.0 and From what I can gather the interface is also v5.
I get an error in the *.out file which says that the option "NMRMAX no longer
supported" . Is there a way to prevent the interface from writing this option
in the input file?
Also there seems to be a bug in the run section for the *.restart file I have
had to add the -r flag as part of the input to get sander to recoganize the
text put after /restrt = option.
For example "run / restrt = restart_file.xyz" give an error when sander runs
saying that restart_file.xyz is an unrecognized sander control option.
But if I change it to "run / restrt = "-r restart_file.xyz"" sander
recoganizes restart_file.xyz as the restart file.
A general question concerning this script. What do the "" signify below(ie
after inpcrd="" or prmtop="").
if (i.eq.0) then
assign inpcrd = ""
else
assign inpcrd = "minxx_vac_old.rst"
end if
run / mdin = minxx_vac.inp \
/ mdout = minxx_vac.out \
/ prmtop = "" \
/ inpcrd = "" \
/ restrt = minxx_vac.rst \
/ program = "/disk1/amber4.1/exe/sander"
Thanks for all the help in advance
Craig Marhefka
University of Tennessee Memphis
Dept. of Pharmaceutical Sciences
901-448-7530
cmarhefka_at_utmem.edu
Received on Mon Oct 18 1999 - 14:11:59 PDT
