Hi all,
I have been playing around with multiconformational RESP fitting, and while
trying to set fixed charges with respgen (-a with an additional file), the
process crashed with the following:
At line 651 of file resp.F (unit = 5, file = 'all.respin1')
Fortran runtime error: End of file
Error termination. Backtrace:
#0 0x2ae086b11607 in ???
#1 0x2ae086b12115 in ???
#2 0x2ae086b12869 in ???
#3 0x2ae086bd5c03 in ???
#4 0x2ae086bd6157 in ???
#5 0x2ae086bd382d in ???
#6 0x2ae086bd7974 in ???
#7 0x40ecca in ???
#8 0x411e1d in ???
#9 0x411f9e in ???
#10 0x2ae087591724 in ???
#11 0x400d98 in ???
at ../sysdeps/x86_64/start.S:118
#12 0xffffffffffffffff in ???
I checked differences between the respin file generated with respgen for
fixed charges and for resp2, and there is a space lacking between the
molecule and the multiconformation definitions (which makes sense with gcc
compilers). Adding a space by hand works like a charm. Is this something
known?
Cheers,
--
Stephan Schott Verdugo
Biochemist
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
Germany
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Received on Sat Dec 22 2018 - 16:00:03 PST
