On Thu, Feb 01, 2018, ARMIN HODAEI wrote:
>
> Yes, I want to keep some part of the system rigid. let's say, a group
> of residues.
Two options:
1. set ntr=1, and set the restraint_wt and restraintmask variables; this is
the simplest if there is just one group that needs to be kept rigid.
2. use the "emap" options to define an (approximately) rigid group; this
has the advantage of allowing you to more than one "rigid" group, where the
groups move relative to each other. But it's more complicated to set up.
(Still simpler than using NMR distance restraints.)
...good luck....dac
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Received on Thu Feb 01 2018 - 10:30:02 PST
