Date: Mon 18 Oct 1999 16:11:59 -0500 (CDT)

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 =" give an error when sander runs
saying that is an unrecognized sander control option.
But if I change it to "run / restrt = "-r"" sander
recoganizes 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 = ""
        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
Received on Mon Oct 18 1999 - 14:11:59 PDT
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