Hi, Vlad,
I have this script that can do this provided your pdb files don't
need special care :)
#!/bin/tcsh
foreach PDB (`ls *.pdb`)
cat > leap.in << EOF
m = lp $PDB
saveamberparm m $PDB:r.top $PDB:r.crd
quit
EOF
tleap -f leap.in
rm -f leap.in
end
You can add any leap commands as you need.
Regards,
On Thu, 17 Oct 2002, Vlad Cojocaru wrote:
> Dear Amber users,
> First of all I am sorry if my questions sometimes are trivial and
> maybe I can find the answers easy looking in the archive. I hope I did
> not bother anybody. I think the list is less time consuming for finding
> these answers. Please if you do not find time for short answers just
> throw the emails to trash.
>
> Ok I have a question about leap:
> Is there a way in leap to load at once a bunch of pdbs and to save the
> topology and coordinate files? Something like foreach loop? If somebody
> knows how to do that could you please give me some hints. I tried with a
> shell script
> but I couldn't pass variables from the shell to leap.
>
> All the replies are highly appreciated,
> Best wishes,
> vlad
>
>
--
Guanglei Cui
Dept. of Chemistry
SUNY at Stony Brook
Stony Brook, NY 11790
Received on Thu Oct 17 2002 - 06:43:24 PDT
