t;>>>>>>>>>>
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Justin Lemkul
Sent: Monday, November 25, 2019 11:03:03 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Gromacs - Difference between target temperature and
pres
On 11/25/19 2:15 PM, Fabio Bologna wrote:
Dear Gromacs user-base and experts,
I need your help, as a Gromacs rookie. I've been trying to simulate the
folding of a 20 residues mini-protein inside a dodecahedric explicit solvent
box (30542 atoms) using Gromacs 2016.1. Because I need to
Re pressure, did you check the graph of what the pressure is doing?
The variation between steps of the pressure can be huge, hundreds of bar
when the average is meant to be 1. So it is not surprising that the average
isn't exactly 1. See below link for a couple of examples. Note as the
system gets
Dear Gromacs user-base and experts,
I need your help, as a Gromacs rookie. I've been trying to simulate the
folding of a 20 residues mini-protein inside a dodecahedric explicit solvent
box (30542 atoms) using Gromacs 2016.1. Because I need to start from the linear
structure, my box is quit
