Date: Tue, 15 Nov 2022 16:06:23 -0500
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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