Dear community members,
I have AMBER 10 and have been running calculation with the mm_pbsa.pl, there
is no problem with extract_coords.mmpbsa, with binding_energy.mmpbsa , first
i have this error message
/opt/amber10/exe/sander -O -i sanmin_com.in -o sanmin_com.1.out -c
./snapshot_com.crd.1 -p ../complex_vac.prmtop -r sanmin_com.1.restrt not
running properly
the sanmin_com.1.out look:
NTXO ( 0) must be 1.
(ntx0=0 is no longer supported)
*** input error(s)
I followed the solution posted here:
http://structbio.vanderbilt.edu/archives/amber-archive/2008/3564.php, and
accordingly changed the "ntxo = 1" in mm_pbsa_createinput.pm,)
now i have this problem: same as posted in
http://archive.ambermd.org/200904/0459.html
forrtl: severe (39): error during read, unit 53, file
/home/ranajit/ptp1b/mmpbsa/tcptp/fir-prod/ent-1/sanmin_com.1.restrt
Image PC Routine Line
Source
nmode 00000000009489A1 Unknown Unknown Unknown
nmode 0000000000947975 Unknown Unknown Unknown
nmode 00000000008F9E8A Unknown Unknown Unknown
nmode 00000000008B1092 Unknown Unknown Unknown
nmode 00000000008B08C1 Unknown Unknown Unknown
nmode 00000000008C6841 Unknown Unknown Unknown
nmode 000000000040EF67 Unknown Unknown Unknown
nmode 0000000000401804 Unknown Unknown Unknown
nmode 000000000040031C Unknown Unknown Unknown
nmode 0000000000953270 Unknown Unknown Unknown
nmode 00000000004001E9 Unknown Unknown Unknown
/opt/amber10/exe/nmode -O -i nmode_com.in -o nmode_com.1.out -c
sanmin_com.1.restrt -p ../complex_vac.prmtop not running properly
I followed the post but could not resolve the issue.
I will appreciate the help.
Regards,
Ranajit Shinde
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Received on Fri Jul 02 2010 - 12:00:04 PDT
