[AMBER] [amber] ph constant simulation question

From: Yang, Li-Yen via AMBER <amber.ambermd.org>
Date: Tue, 4 Jul 2023 18:19:53 +0000

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

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jul 04 2023 - 11:30:02 PDT
Custom Search