AMBER: xleap fails to savemol2

From: <taufik.alsarraj.utoronto.ca>
Date: Thu, 28 Aug 2008 18:43:07 -0400

Hi,

I am trying to save a mol2 file using xleap (AMBER 10)

i have a mol2 file, i can read it just fine with xleap and i can also
convert it to *.prmtop and *.inpcrd. However i cannot savemol2.

my script:
source leaprc.ff99SB
source leaprc.gaff
loadamberparams mysioforce.frcmod
sur = loadmol2 "newsurface.mol2"
check sur
saveamberparm surfacealone.prmtop surfacealone.inpcrd
savepdb sur surface.pdb
savemol2 sur surface0.mol2 0
savemol2 sur surface1.mol2 1
solvatebox sur TIP3PBOX 8.0
saveamberparm surfacesolvent.prmtop surfacesolvent.inpcrd
edit sur


i attached mysioforce.frcmod and newsurface.mol2
savepdb fails and savemol2 (0 and 1) causes xleap to crash.

Any suggestions?,
Taufik



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Received on Sun Aug 31 2008 - 06:07:41 PDT
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