Just for testing purposes, try using the following and see if the calculations goes through:
&CNSTPHE_LIMITS
ntres=273, maxh=5, natchrg=273, ntstates=273
/
Vinícius Wilian D. Cruzeiro, PhD
Scientist II, Computational Chemistry
Architect Therapeutics
Twitter: .vwcruzeiro
________________________________
From: Matthew Guberman-Pfeffer via AMBER <amber.ambermd.org>
Sent: Tuesday, January 2, 2024 5:36 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] CpHMD, Amber22, MAX_TITR_RES overflow
Dear Amber Community,
I sent this question a few days ago, but presume it was missed because of new year celebrations!
I am getting overflow in the MAX_TITR_RES variable when trying to run a CpHMD simulation with pmemd.cuda using Amber22.
It appears that constantpH.F90 is falling back to the hard-coded defaults because it is not reading the following from the top of my cpin file:
&CNSTPHE_LIMITS
ntres=66, maxh=5, natchrg=273, ntstates=15
/
But I do not know why constantpH.F90 is failing to read this section. How can I fix this error?
I see the following in constantph.F90:
Best,
Matthew
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Received on Tue Jan 02 2024 - 09:00:03 PST
