Hi Swapnil
What editing are you unable to do? Why don't you generate an input file
with all the leap commands and then run it like:
tleap -s -f leap.in
Good luck
Suchetana
On Tue, Nov 15, 2022 at 1:07 PM Swapnil Singh via AMBER <amber.ambermd.org>
wrote:
> Hi David,
> Thanks for your reply. I am able to call now tleap but unable to do any
> editing. Also somehow now I am not able to rum pbd4amber command as well.
> It showing errors.
>
>
>
> [image: image.png]
> Thanks,
> Swapnil
>
> On Tue, Nov 15, 2022 at 1:30 PM David A Case via AMBER <amber.ambermd.org>
> wrote:
>
> > On Tue, Nov 15, 2022, Swapnil Singh via AMBER wrote:
> >
> > >I just started learning AMBER software so I have some basic questions.
> > >I want to do the MD simulations using AMBER software on the Bigred3
> > >supercomputer via SSH and Putty server. I have downloaded the pdf file
> and
> > >am able to run pdb4ambercommand to get rid of water and extra hydrogens.
> > >Now to make a prmtop and inpcrd files I need xleap but I am unable to
> call
> > >this. Can you please help me to proceed further?
> >
> > You don't need xleap -- I very rarely use it myself, and it doesn't work
> > well over a remote connection. Use tleap instead. You won't be missing
> > much, if anything at all.
> >
> > ...good luck....dac
> >
> >
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Received on Tue Nov 15 2022 - 14:30:03 PST
