[gmx-users] How to create a group for a set of atoms with make_ndx

[Dallas Warren]

a 816-1467
a 2563-1964

Are you sure about that last number? As it is less than the first in that
group, 2563.

Another option is:
chain 1 & r 61-101
chain 2 & r 69-94

After you run "gmx make_ndx" type "h" and instructions on how to use the
functions within make_ndx will appear.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a
nail.


On Sat, 10 Aug 2019 at 18:03, sunyeping <sunyeping at aliyun.com> wrote:

> Dear everyone,
>
> I am trying to select a set of atoms and create a gropu for this atom set
> with make_ndx.
> My protein has two identical identical chains, with each containing 110
> residues.  I need to select residues61-101 in chain A and residues 69-94 in
> chain B as a group.
>  The atom indexes for 61-101 in chain A are 816-1467, and the those for
> residues 69-94 in chain B are 2563-1964.
>  I don't know what is the correct syntax for the atom selection. Could you
> help me with that?
>
> Best regards.
> --
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