minimize nsteps 0 cgsteps 0
write format mol2 0 ~/prepped.mol2
You may want to look at the documentation for the 'minimize' and 'write' commands to see if there are any other options you'd also want to use.
If the above lines were in a file named "prep.cmd" the you could prepare 3FX2 with:
chimera --nogui pdb:3fx2 prep.cmd
Obviously you must want to do this on a lot of files, so you should look at the page in the programmer's guide that discusses looping through data files and performing commands such as the above on them:
I think it's pretty clear how you would adapt the example given in the primer to use the commands you need. If you need further help though just ask.
If your original question means something else though, like writing out a prmtop file, that's possible but quite a bit more complicated -- so I'm not going to go into that here unless you say something. :-)
--Eric
Hi Elaine,
thanks for suggestions. Could you tell me if it's possible to use some scripts to make system preparations using amber parameters without Chimera's GUI?
James
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