Dear Gurus,
Not sure why this is happening. I tried it a few times.
Using Amber12, AmbverTools12, tleap, MacOSX
here is a summary:
loaded external parameters frcmod, off, (phosphothreonine and
phosphoserine)
loaded pdb
saved pdb
saved prmtop inpcrd
loaded TIP4Pew parameters
solvated in a TIP4PewBOX 12.0
addionsrand Na+ 0
then leap just crashes
(using default radius 1.500000 for EPW)
Total vdw box size: 110.230 154.077 120.389 angstroms.
Volume: 2044656.144 A^3
Total mass 1073041.258 amu, Density 0.871 g/cc
Added 51554 residues.
> addionsrand com Na+ 0
15 Na+ ions required to neutralize.
Adding 15 counter ions to "com". 51539 solvent molecules will remain.
/Users/jonathangough/amber12/bin/tleap: line 17: 61658 Segmentation fault:
11 $AMBERHOME/bin/teLeap -I$AMBERHOME/dat/leap/prep
-I$AMBERHOME/dat/leap/lib -I$AMBERHOME/dat/leap/parm
-I$AMBERHOME/dat/leap/cmd $*
any thoughts?
Thanks,
JOnathan
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Received on Sun Apr 21 2013 - 20:30:03 PDT
