Dear all,
I have recently upgrade my Gromacs to the 2019 version from the 5.0.4
and I found out that now that while I'm trying to use a .sh, as I was
doing in the version 5.0.4, now I'm receiving back an error since the
syntax is wrong. I'm wondering if someone could please help me.
Hi all,
I’m receiving this error from grompp:
ERROR 1 [file npt.mdp, line 50]:
Pressure coupling not enough values (I need 2)
I think I’ve inserted in the .mdo the required values:
integrator = md
tinit= 0
dt = 0.002
nsteps
PhD Student
School of Engineering and Physical Sciences
Heriot-Watt University
Edinburgh EH14 4AS, UK
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
[gromacs.org_gmx-users-boun...@maillist.sys.kth.se] on behalf of Riccardo
Concu [ric.co
Dear Gromacs users, I want to simulate a silica polymer composed by some
molecules. I want to study the affinity of some molecules with a fixed
configuration of this silica polymer. For this reason, I applied the
position restrain in the .itp files. Now my question, I need to P
rescale the box
Dear gmx-users,
I’m having some problems trying to understand anomalous diffusion coefficient
values calculated with g_msd.
MSD was calculated for two box with a run of 100ns using these settings
integrator = md
tinit= 0
dt = 0.002
nsteps
Dear Natalia,
that error basicly means your system is not well equilibrated, or it is
exploading and so on. Normally, reducing the nstlist value in your mdp file
should work.
Regards
-Original Message-
From: Natalia Alveal F.
Sent: Tuesday, May 06, 2014 10:32 PM
To:
Dear all,
I’ve a doubt/question. I ran a long simulation of my system (100ns) at 298K.
Now I want to see the effect of the T on my system and I want to run a 20ns
simulation at 350K and 400K, now my question is: Do I have to run this
simulation under the NPT condition or under the NVT (using an
