Hi Kankana,
yes, ntp=1 means simulation with constant pressure and isotropic pressure
scaling
which should suit your type of simulation (unless no membrane present).
You can also check the Amber23 manual for more details.
Kind regards
Nick
сб, 2 сент. 2023 г. в 09:35, Kankana Bhattacharjee via AMBER <
amber.ambermd.org>:
> Dear AMBER users,
>
> I have query regarding the NPT equilibration keyword, I followed the
> keywords which is mentioned in the RAS-RAF tutorial (density.in, equil.in
> ).
> To perform simulation at 1 bar, which keyword is appropriate ? Is it
> "ntp=1" ? I am sharing the "equil.in" file and used the same input file
> for
> my protein-ligand complex simulation. Kindly suggest me.
> heat ras-raf
> &cntrl
> imin=0,irest=1,ntx=5,
> nstlim=250000,dt=0.002,
> ntc=2,ntf=2,
> cut=8.0, ntb=2, ntp=1, taup=2.0,
> ntpr=1000, ntwx=1000,
> ntt=3, gamma_ln=2.0,
> temp0=300.0, ig=-1,
>
> Thanks & Regards
> Kankana Bhattacharjee
> Ph.D. Scholar
> Department of Chemistry
> Ashoka University
> Sonipat, Haryana
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Received on Sat Sep 02 2023 - 05:00:02 PDT
