Dear Amber Community,
I am trying to run an ph constant simulation with pmemd.cuda.
But I got this error: "Constant pH pair list overflow. Increase MAX_TITR_RES in constantph.F90; recompile."
>From my cpin file, I have 52 titratable residues.
And I have the following settings in my cpin file:
&CNSTPHE_LIMITS
ntres=52, maxh=5, natchrg=251, ntstates=15,
Is there a way to solve this problem just by modifying the cpin file without recompiling amber?
If so, how should I modify the file?
If I do have to recompile amber, what value should I set MAX_TITR_RES to?
(Ideally I would like it to be as large as possible so I won't need to complile it everytime when I have a different protein with different number of titratable groups. But I'm not sure if setting it to a large value will be a bad idea?)
Thank you!
Best,
Zoey
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Received on Tue Jul 04 2023 - 11:30:02 PDT
