[AMBER] Entropy of active site water molecules using matrix and diagmatrix

From: Dulal Mondal via AMBER <amber.ambermd.org>
Date: Mon, 18 Dec 2023 17:56:10 +0530

Dear Experts,

I am trying to calculate the entropy of the active site water molecules
using cpptraj.
I select active site water molecules using the following mask
:ZN6<:10.0&:WAT,WT1
parm *.prmtop
trajin *.nc
matrix name entropy mwcovar :ZN6<:10.0&:WAT,WT1 out watcorel.dat
diagmatrix entropy out entropy.dat thermo outthermo thermo.dat
go
But it shows the following error.
Error: No reference set, cannot select by distance.

Thanking You 
-- 
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Dec 18 2023 - 04:30:03 PST
Custom Search