AMBER Archive (2005)

Subject: AMBER: Problems with protonate on Linux

From: Atro Tossavainen (atro.tossavainen+amber_at_helsinki.fi)
Date: Fri Apr 01 2005 - 07:09:32 CST

This is from AMBER 8 compiled with Intel FORTRAN 8.1. Any ideas about
the "computed goto" error? protonate works fine on SGI and Sun.

I also compiled protonate with Absoft 7.5. Our researchers report the
same error:

$ protonate -k -d PROTON_INFO < something > something else
                     Proton substitutions
 134625512
          in output file in input file
  
H1 GLY 1 1.44 -0.90 0.46 | H2 GLY 1 1.44 -0.90 0.46 1.66*
H2 GLY 1 1.81 0.00 0.85 | H1 GLY 1 1.81 0.00 0.85 1.05*
HA3 GLY 1 3.12 -0.16 -1.03 | 3HA GLY 1 3.12 -0.16 -1.03 0.01
HA2 GLY 1 1.96 0.96 -1.72 | 2HA GLY 1 1.96 0.96 -1.72 0.01
HB3 SER 2 3.35 -1.55 -5.52 | 3HB SER 2 3.35 -1.55 -5.52 0.01
HB2 SER 2 1.62 -1.32 -5.72 | 2HB SER 2 1.62 -1.32 -5.72 0.01
HB1 ALA 3 1.61 -6.62 -1.38 | 1HB ALA 3 1.61 -6.62 -1.38 0.09
HB2 ALA 3 1.49 -7.26 -3.02 | 2HB ALA 3 1.49 -7.26 -3.02 0.09
HB3 ALA 3 2.70 -7.90 -1.91 | 3HB ALA 3 2.70 -7.90 -1.91 0.09
HB3 SER 4 7.68 -7.19 -5.76 | 3HB SER 4 7.68 -7.19 -5.76 0.01
HB2 SER 4 7.76 -6.99 -4.01 | 2HB SER 4 7.76 -6.99 -4.01 0.01
HB3 CYS 5 3.96 -12.22 -5.12 | 3HB CYS 5 3.96 -12.22 -5.12 0.02
HB2 CYS 5 5.15 -13.34 -5.77 | 2HB CYS 5 5.15 -13.34 -5.77 0.02
error: error on computed goto #1 in subr hydros
ip= 13 na= 3 nhyd= 2 protp(1-3,1-4)= 3.96 3.31 0.00 0.00 0.00
0.00 0.00 0.00 1.00 -2.00 0.00 2.02 

-- 
Atro Tossavainen (Mr.)               / The Institute of Biotechnology at
Systems Analyst, Techno-Amish &     / the University of Helsinki, Finland,
+358-9-19158939  UNIX Dinosaur     / employs me, but my opinions are my own.
< URL : http : / / www . helsinki . fi / %7E atossava / > NO FILE ATTACHMENTS
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