Dear Amber developers and users,
we are using the AT12 Fortran program calcpka to analyse constant pH
simulations (Amber12), but encounter two problems:
First, we noticed that the residue number in the output file
'populations.dat' is cut to two digits making it cumbersome to
identify residues in a protein with more than 99 amino acinds.
Could you please change the output format in line 463 of calcpka.F90
from '1a15' to at least '1a16'?
Second, when trying to analyze a system with the maximum of 50
titratable groups with calcpka, we obtain the following error:
At line 203 of file calcpka.F90 (unit = 10, file = 'MD1/ph61d2_prod.cpin')
Fortran runtime error: Repeat count too large for namelist object resname
Is this an issue of the Gnu gfortran compiler which we used (version
4.5.1 20101208)? Is there any workaround?
Thank you very much in advance for your comments.
Regards,
Anselm
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Received on Thu Apr 11 2013 - 00:00:03 PDT
