What params did you load for Li+? Typically there is an ions param
frcmod for each water model.
Bill
On 11/18/19 10:10 PM, 조준범 wrote:
> 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.
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 18 2019 - 22:30:04 PST
