Dear Sir/Madam,
I am currently using the amber MD software to run simulations looking at peptide self-assembly.
I am trying to run a simulation in a vacuum, however when I get to the equilibration step I get the error:
'Error: ifbox=2 in prmtop but angles are not correct'
My tleap script is:
source leaprc.gaff2
source leaprc.protein.ff14SB
source keaprc.water.tip3p
CDPA = loadmol2 CDPA.mol2
loadamberparams CDPA2.frcmod
saveoff CDPA2.lib
loadoff CDPA2.lib
solvateoct CDPA CDPA 25
check CDPA
saveamberparm CDPA CDPA2.top CDPA2.crd
Are you able to suggest why I may be getting the error?
Best wishes,
Juliette
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Received on Fri Nov 12 2021 - 05:00:02 PST
