[AMBER] 8Mureabox URE residue unknown

From: CHAMI F. <fatima.chami.durham.ac.uk>
Date: Sat, 13 Dec 2014 14:13:21 +0000

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
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