Dear all,
I would like to save the topology of a single molecule of UREA in order to prepare a box of water at a different concentration to the 8M UREA BOX
using Amber 12:
tleap -f leaprc.ff10
loadoff 8Mureabox.off
loadamberparams frcmod.urea
savepdb UREABOX UREABOX-tleap.pdb
now when i rerun tleap and i try to load the same file : UREABOX-tleap.pdb
i get the following error ..looks like the residue name URE is not defined
Creating new UNIT for residue: URE sequence:
am I need to load a library file for the single molecule ..I can not find it in : amber12/dat/leap/prep
or amber12/dat/leap/lib
any help on this
thanks
Fati.
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Received on Sat Dec 13 2014 - 06:30:02 PST
