I add the line "source leaprc.water.spce", but same error occurs...
2019년 11월 19일 (화) 오후 3:17, Bill Ross <ross.cgl.ucsf.edu>님이 작성:
> 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.
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> > http://lists.ambermd.org/mailman/listinfo/amber
>
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--
*Junbeom Cho*
Integrated Ph. D. Student
Theoretical and Computational Soft Matters Laboratory
School of Chemical and Biological Engineering
Seoul National University
1, Gwanak-ro, Gwanak-gu, Seoul, 08826, Korea
Tel: +82-2-880-1529
E-mail: cjb0704.snu.ac.kr
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Received on Mon Nov 18 2019 - 23:00:02 PST
