Hi,
I've been playing with Antechamber and tleap lately. Got this error when I
was trying to solvate a single water molecule in a box of TIP3P waters.
Error: A residue defined as a "fast 3-point water" is not defined by a
triangle of three bonds. Residue 1 contains 2 bonds.
The prmtop file shows the ATOM_TYPE of the alien water as oh ho ho, as
opposed to OW HW HW for the TIP3P water. What is the default model for a
water molecule in AMBER? Can I just force the water (solute) into a TIP3P
water.
The following commands were used:
source leaprc.ff99SB
source leaprc.gaff
h2o = loadmol2 h2o.mol2
check h2o
loadamberparams h2o.frcmod
solvateBox h2o TIP3PBOX 9
saveoff h2o h2o.lib
saveamberparm h2o h2o.prmtop h2o.inpcrd
quit
~DJ
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Received on Tue Oct 12 2010 - 14:30:04 PDT
