Hi, all.
I'm trying to simulate ionic liquid system in AMBER18.
I need to use Li+, so I tried to make the initial file with addIons command
in tleap.
This is my script for tleap.
source leaprc.gaff
set default IPOL 1
TFS = loadmol2 tfsi.mol2
PYR = loadmol2 pyr14.mol2
RTIL = loadPdb RTIL.pdb
addIons RTIL Li+ 10 (This is the problem!!!!)
loadamberparams frcmod.tfsi
loadamberparams frcmod.pyr14
setbox RTIL centers
saveAmberParmPol RTIL RTIL.prmtop RTIL.inpcrd
Any advice would be grateful :)
p.s. I'm using modified parameters which is written in the frcmod.* files.
So you don't have to worry about that gaff is not for polarizable
simulation.
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Received on Mon Nov 18 2019 - 22:30:03 PST
