621
E-mail: 15110700...@fudan.edu.cn
Message: 5
Date: Fri, 21 Feb 2020 09:21:34 -0500
From: Justin Lemkul
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] How to avoid the infinite potential energy in
simulations of dimers?
Message-ID:
Content-Type: text/plain; charset=gbk; format=flow
gt;From: Justin Lemkul
>To: gmx-us...@gromacs.org
>Subject: Re: [gmx-users] How to avoid the infinite potential energy in
> simulations of dimers?
>Message-ID:
>Content-Type: text/plain; charset=gbk; format=flowed
>
>
>
>On 2/21/20 5:11 AM, Qing Liu wrote:
>> Dear
On 2/21/20 5:11 AM, Qing Liu wrote:
Dear Gromacs users,
I run some simulations of dimers, a protein binding another protein.
When these simulations step into equilibriumstages, they will crash with the
following:
Step 2029: The total potential energy is nan, w
Dear Gromacs users,
I run some simulations of dimers, a protein binding another protein. When
these simulations step into equilibriumstages, they will crash with the
following:
Step 2029: The total potential energy is nan, which is not
finite. The LJ and
