AMBER Archive (2008)

Subject: AMBER: xleap fails to savemol2

Date: Thu Aug 28 2008 - 17:43:07 CDT


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?,

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