4 Aug
2010
4 Aug
'10
1 p.m.
On 04/08/2010 13:36, Gino Cingolani wrote:
THIRD Do you have NCS and are you using TLS? If so, try to first use NCS to refine atom positions, then do TLS refinement without imposing NCS. If you think about, it doesn't make too much sense to use ncs-restraints when splitting a structure in TLS groups.
I assume you're talking specifically about NCS B-factor restraints? That I'd agree with -- indeed, I routinely loosen NCS B-factor restraints even without TLS> However if what you're recommending is to remove NCS xyz-restraints as well, only because you're including TLS groups refined, I'm afraid that does not make sense: TLS is part of the uncertainty parametrization, not of the positional parameters. phx.