Hi Ross
Thanks very much, this is very helpful!
Regards
Boutheina
On 10 Jul 2008, at 20:15, Ross Walker wrote:
> Hi Boutheina,
>
> In addition to what others have suggested I just wanted to point
> out that
> you can always have leap read a text file containing a set of
> commands you
> want it to read. Thus if you have some way that you could script the
> generation of a text file containing all the bond commands, in
> exactly the
> same format as you would type them in leap, one per line then you
> can just
> source that file from within leap.
>
>> source create_my_bonds.txt
>
> And leap will sequentially process each line in that file - note
> you can use
> this to make quite elaborate scripts, such as loading parameter files,
> bonding, adding solvent, saving the prmtop and inpcrd files and
> quitting.
> This way you can write code that does things like a 2D parameter
> scan and
> have leap build you thousands of prmtop files without you having to do
> anything interactively.
>
> I hope this helps.
>
> All the best
> Ross
>
>> -----Original Message-----
>> From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On
>> Behalf
>> Of Boutheina Kerkeni
>> Sent: Thursday, July 10, 2008 10:31 AM
>> To: amber.scripps.edu
>> Subject: AMBER: bond command
>>
>> Hi Amber users
>>
>>
>> I have a question about bond command. I have to use it more than 100
>> times, I wonder if there is a way to rather than typing each bond
>> command into xleap,loading a whole file that contains these say 100
>> bond lines in one go? If yes, how should such file be written, and
>> what is the command to load it into xleap to build the model?
>> Thanks for any light you could shed on this matter.
>> Best Reagrds
>> Boutheina
>> ---------------------------------------------------------------------
>> --
>> The AMBER Mail Reflector
>> To post, send mail to amber.scripps.edu
>> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
>> to majordomo.scripps.edu
>
> ----------------------------------------------------------------------
> -
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> to majordomo.scripps.edu
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Jul 13 2008 - 06:07:45 PDT
