Hi Taufi,
> Thank you Ross,
> It worked!
> Where can i learn to create a simple leaprc file. is it in any of the
> tutorials?
A leaprc file is just a text file containing the commands exactly as you
would enter them in leap. E.g. one could be:
source leaprc.ff99SB
loadamberparams my.frcmod
loadoff foo.lib
loadoff bar.lib
mol = sequence { FOO BAR FOO BAR }
saveamberparm mol prmtop inpcrd
quit
Then you could just run this as:
tleap -s -f my.leaprc
and it would just run those commands and quit.
You can also do:
source my.leaprc
to read it from within an active leap session.
> i can also type mymol = sequence { FPRT REPU ... 50 100 150 and 200
> times.. ENDU } if writing a one -long- line script is too difficult.
You can't do that in leap unfortunately but you could either write a simple
perl or shell script that writes leaprc files for you - i.e. writes those
long lines for you. Or you could build some bigger units. I.e. build a unit
of 10 REPU's - so you would only have to put 10 of these units in to get a
100 repeat.
Good luck,
Ross
/\
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|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Wed Jun 04 2008 - 06:07:52 PDT
