[AMBER] Error with addIons

From: 조준범 <j1300704.gmail.com>
Date: Tue, 19 Nov 2019 15:10:09 +0900

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
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Received on Mon Nov 18 2019 - 22:30:03 PST
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