Dear Amber users,
i have been trying to get Local structure index (LSI) by running NPT through cpptraj by using following commands.
parm tip5p.parm7
trajin eq_npt.nc
solvent :WAT
hbond watcoord out water_coordination.dat
but following warning comes without output file.
Warning: Nothing selected for hydrogen bond analysis.
Warning: Setup incomplete for [hbond]: Skipping
Warning: Set 'WATcoord[UU]' contains no data.
Warning: File 'water_coordination.dat' has no sets containing data.
can anyone tell me where the problem is?
or can provide correct code to get LSI of water .
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Received on Wed Aug 02 2023 - 23:30:01 PDT
