Dear AMBER users: I am testing a constant pH simulation on a DNA/protein system which contain 5,00 thousland atoms by pmemd.cuda of AMBER 22. There is 340 titratable residues in my system.
The production step failed, and the output file tells me : " Constant pH pair list overflow. Increase MAX_TITR_RES in constantph.F90; recompile"
So I changed the line 190 in /my_path/amber22_src/AmberTools/src/sander/constantph.F90 from :
ntres = 50
ntstates = 200
natchrg = 1000
maxh = 4
To:
ntres = 500
ntstates = 800
natchrg = 1000
maxh = 6
And then re-install AMBER by:
make clean
./run_cmake
make install
However, the "Constant pH pair list overflow. Increase MAX_TITR_RES in constantph.F90; recompile" report still there.
The cpin file tells me :
"&CNSTPHE_LIMITS
ntres=340, maxh=5, natchrg=229, ntstates=13
/" 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) , 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
