[gmx-users] QUERY IN GRO FILE

[amitbehra at chemeng.iisc.ernet.in]

Hi,
Yeah, both confout.gro and em.gro are same for the same tpr input file.
The -deffnm flag is to indicate the names you want to give to your output
files. Incase the -deffnm flag is missing GROMACS gives default names.

Regards,
Amit Behera
REsearch Scholar,
IISc, Bangalore.
> ------------------------------
>
> Message: 3
> Date: Thu, 30 Mar 2017 11:23:03 +0530
> From: Neha Gupta <nehaphysics17 at gmail.com>
> To: gmx-users at gromacs.org
> Subject: [gmx-users] QUERY IN GRO FILE
> Message-ID:
> 	<CANOQOD4KpuznconJA-jxMZKjQv7bV82QrxBmKm1iZMC7RvDmBA at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Hi gromacs users,
>
>
> I have a doubt in this command,
>
> grompp -f em.mdp -c conf.gro -p topol.top -o em

the output file from grompp command should be tpr. so it should be " -o
em.tpr" because mdrun will take that tpr file as input.

> mdrun -v -deffnm em
>
>
> These commands generate em.gro, em.tpr, em.trr, em.log file.
>
>
> There is another command which is
>
>
> mdrun -s em.tpr
>
> which generates confout.gro
>
> Does em.gro and confout.gro are one and the same?
>
> What are the technical differences?
>
>
> Thanks,
>
> Neha