nergy minimization with step .pdb files
On 2/27/20 4:37 AM, Michele Pellegrino wrote:
> Hi,
>
>
> I am trying to restart steepest descent using the .pdb files generated by
> mdrun. The name of these files has the following pattern:
>
> step#%_n*.pdb
>
> being # and * integers a
On 2/27/20 4:37 AM, Michele Pellegrino wrote:
Hi,
I am trying to restart steepest descent using the .pdb files generated by
mdrun. The name of these files has the following pattern:
step#%_n*.pdb
being # and * integers and % a character ('a', 'b' or 'c').
I read the documentation, but I
ur quick response.
Cheers,
Michele
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
on behalf of Quyen V. Vu
Sent: 27 February 2020 11:22
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] Restart energy minimization with step .pdb files
It usually happens when
It usually happens when you have two or more atoms overlap.
step_XXX.pdb is the lowest energy state that steepest descend can give you
with your input file.
In my opinion, you should look into the log file of energy minimization
step, find out which atom is exerted the maximum force, visualize your
Hi,
I am trying to restart steepest descent using the .pdb files generated by
mdrun. The name of these files has the following pattern:
step#%_n*.pdb
being # and * integers and % a character ('a', 'b' or 'c').
I read the documentation, but I can't understand what those files represent.
Could
