[AMBER] Covalent bonded inhibitors and mm-pb(gb)sa analys

From: Hector A. Baldoni <hbaldoni.unsl.edu.ar>
Date: Mon, 26 Apr 2021 16:58:23 -0300

Dear ambers experts,

I want to run the mm-pb(gb)sa analys over a serie of inhibitors
covalently bonded to the same Cys-Ezyme. It would be possible to delete
all the bonded parameters associated to the covalent bond using parmed
to account the Ez and INH dG energy contributions ?, which parmed
commands I must to use ?

Thank you for the help!!
H.A.Baldoni

-- 
--------------------------------------
  Dr. Hector A. Baldoni
  Profesor Titular (FQByF-UNSL)
  Investigador Adjunto (IMASL-CONICET)
  Area de Quimica General e Inorganica
  Universidad Nacional de San Luis
  Chacabuco 917 (D5700BWS)
  San Luis - Argentina
  hbaldoni at unsl dot edu dot ar
  Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------
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Received on Mon Apr 26 2021 - 13:00:01 PDT