Dear Users,
I have a system (protein in explicit solvent).
Protein part: (Human carbonic anhydrase II), metalloenzyme
It has a Zn ion which is tetrahedrally coordinated by three histidine
residues and a water molecule.
The resname of the zn-coordinated water molecule is "WT1".
Solvent part:
The resname of solvent water molecules is represented as "WAT".
How can I calculate the distance between the O atom of Zn coordinated water
(:WT1.O) and a particular solvent molecule of O atom (<mask2>)?
The particular solvent molecule (<mask2>) is defined as follows:
This water molecule forms an H bond with Zn-coordinated water and a
Threonine-199 residue.
During distance calculation I select the first mask as :WT1.O
"distance :WT1.O <mask2> noimage out distance.dat"
How can I write mask2 in a distance command?
Thanking you
--
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Tue Jan 31 2023 - 11:00:03 PST
