[gmx-users] Error In Umbrella sampling.
chris.neale at alum.utoronto.ca
Fri Apr 14 18:48:16 CEST 2017
Yup, I use maxwarn all the time in that case. It's safe for general usage.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Anurag Dobhal <anurag.dobhal at nano-medicine.co.in>
Sent: 14 April 2017 12:43:18
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] Error In Umbrella sampling.
Dear Gromacs usrs,
I am running a umbrella sampling simulation between two identical polymer
chains in water using OPLS AA force field. My system does not have any
charge. I have successfull generated the different configurations.
While running the "gmx grompp -f npt_umbrella.mdp -c conf0.gro -p topol.top
-n index.ndx -o npt0.tpr" command to genetarte the .tpr file I got the
" You are generating velocities so I am assuming you are equilibrating a
system. You are using Parrinello-Rahman pressure coupling, but this can
be unstable for equilibration. If your system crashes, try equilibrating
first with Berendsen pressure coupling. If you are not equilibrating the
system, you can probably ignore this warning "
I am following the Umbrella sampling tutorial by Bevan Lab developed by
Justin. I have used the npt_umbrella.mdp file given in the tutorial.
Is is safe to use maxwarn in this case ? or is their any solution to
overcome this warning ?
Any help will be highly appreciated. Thank you
*Graduate Student (Bioprocess Technology)*
*Institute of Chemical Technology, Mumbai*
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