[AMBER] CpHMD, Amber22, MAX_TITR_RES overflow

From: Matthew Guberman-Pfeffer via AMBER <amber.ambermd.org>
Date: Sat, 30 Dec 2023 08:09:34 -0500

Dear Amber Community,

I am getting overflow in the MAX_TITR_RES variable when trying to run a CpHMD simulation with pmemd.cuda using Amber22.

I see the following in constantph.F90:

  ntres = 50
  ntstates = 200
  natchrg = 1000
  maxh = 4
  MAX_TITR_RES = ntres

If I increase ntres (I only need it to be slightly larger, say 70), should I change the other limits? If so, what are the relationships between these limits I need t respect?

Best,
Matthew






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Received on Sat Dec 30 2023 - 05:30:02 PST