When there are riding hydrogens then refmac gives rmsd for them
seperately (like rmsd for others. That is atoms not included in
refinement)
Garib
On 14 Mar 2007, at 17:02, Edwin Pozharski wrote:
Does anyone know if Refmac includes riding hydrogens in rmsd
calculation? Because if it does, then the rmsd will indeed be lower
for Refmac, since these bonds are kept at ideal length.
Ed.
john kryst wrote:
Hi ccp4bb !!!
Does the rmsd estimation (for eg. rmsd_bonds ) depends on the
program we use ??
Example : shifting from Refmac to CNS. There appears to be an
increase in rmsd of bonds even without refining the structure in
CNS. Is the estimation methods are different or am i doing
something wrong !!
Thanks for your valuable inputs.
regards
john
--
Edwin Pozharski, PhD, Assistant Professor
University of Maryland, Baltimore
----------------------------------------------
When the Way is forgotten duty and justice appear;
Then knowledge and wisdom are born along with hypocrisy.
When harmonious relationships dissolve then respect and devotion
arise;
When a nation falls to chaos then loyalty and patriotism are born.
------------------------------ / Lao Tse /
