Hi, when I set in GIBBS input:
ivcap=1, natcap=5697, fcap=3.0,isolvp=5697,
...I expect PARM-cap-atom-pointer (if any) to be overwritten by 5697.
But what I find in GIBBS output file is:
%GIBBS-I-CAPMOD, cap parameters modified
IVCAP = 1 MATCAP= 0 IFCAP = 0
NATCAP= 0 CUTCAP= 0.00000
XCAP = 0.00000 YCAP = 0.00000
ZCAP = 0.00000 FCAP = 3.00000
...and some lines later...
Solute/solvent pointers:
IPTSOL= 3730 NATRCM=15798
IPTRES= 0 IPTATM= 0
NSPSOL= 0 NSPSTR= 0
NSOLUT= 5697 NATOM =1579
>From here I deduce that the progam perfectly distinguishes between what is
solvent/solute (NSOLUT= 5697), but it fails when expressing in the output
what it has read from the input (natcap=5697 --> NATCAP= 0). This would
have NO EFFECT on gibbs run.
Is this interpretation right??
Thanks a lot for the answers,
Jose Ramon
---------------------------------------------------------------------------
Jose R. Blas
Molecular Modelling & Bioinformatics
IRBB, Parc Cientific de Barcelona |e-mail:jramon_at_mmb.pcb.ub.es
C/Josep Samitier 1-5, | phone: + 34 93 40371 55
08028 Barcelona |
Received on Thu Dec 05 2002 - 11:50:45 PST
