[AMBER] Constant pH pair list overflow. Increase MAX_TITR_RES in constantph.F90; recompile

From: X <f>
Date: Mon, 13 Mar 2023 19:23:33 +0800

Dear AMBER users:&nbsp; I am testing a constant pH simulation on a&nbsp; &nbsp;DNA/protein system which contain 5,00 thousland atoms by pmemd.cuda of&nbsp; AMBER 22. There is&nbsp; 340 titratable residues in my system.
&nbsp; The production step failed, and the output file tells me : " Constant pH pair list overflow. Increase MAX_TITR_RES in constantph.F90; recompile"
&nbsp; So I changed the line 190 in /my_path/amber22_src/AmberTools/src/sander/constantph.F90 from :
&nbsp; &nbsp; &nbsp; ntres = 50
&nbsp; &nbsp; &nbsp; ntstates = 200
&nbsp; &nbsp; &nbsp; natchrg = 1000
&nbsp; &nbsp; &nbsp; maxh = 4
&nbsp; &nbsp;
To:
&nbsp; &nbsp; &nbsp; ntres = 500
&nbsp; &nbsp; &nbsp; ntstates = 800
&nbsp; &nbsp; &nbsp; natchrg = 1000
&nbsp; &nbsp; &nbsp; maxh = 6



And then re-install AMBER by:
&nbsp;make clean
&nbsp;./run_cmake
make install


However, the "Constant pH pair list overflow. Increase MAX_TITR_RES in constantph.F90; recompile" report still there.
&nbsp;
The cpin file tells me :
&nbsp; &nbsp;"&amp;CNSTPHE_LIMITS
&nbsp; &nbsp;ntres=340, maxh=5, natchrg=229, ntstates=13
&nbsp; &nbsp;/" So, there is 340 titratable acid
And if I decrease the titratable residue number from 340 to 88 (by prevent the AS4 GL4 residues from titratable)&nbsp; , the constant pH simulation could work.


How may I solve this problem?
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Received on Mon Mar 13 2023 - 04:30:02 PDT
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