Dear Amber users,
I'm still learing how to use Amber, so sorry if the question is too silly.
I'm running a const-pH calculations on a large protein, and it looks like
I reached the limit of titratable groups, crash with error:
forrtl: severe (18): too many values for NAMELIST variable, unit 18, file
/home/d3x582/PIOTR/test_const_ph_even_more_titratable_groups/ph_5/cpin,
line 40, position 76
and lines 40,41 in cpin are:
'Residue: GL4 341','Residue: AS4 366','Residue: AS4 368','Residue: LYS 381',
'Residue: AS4 382','Residue: AS4 387','Residue: GL4 391','Residue: GL4 394',
I am able to run calculations with smaller number of titrable groups (e.g.
only HIS residues, or HIS,GLU). I did not see any fixed-size arrays in
constph.f file, the value for the titratable gropus counter (trescnt) is
set by cpin, so ... how should I modify amber code to increase the number
of protonatable-residues.
Thank you for help,
Piotrek
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Received on Fri Aug 20 2010 - 11:30:03 PDT
