chris.ne...@utoronto.ca wrote:
I have done a similar thing in the past (without using the pull code),
renaming the crystal waters around the protein so that they were
easier to track.
I eventually figured out that it was necessary for me to place the
waters sequentially in the .top file.
Hi,
I am doing umbrella simulations of a water molecule, using complete
tip4p molecules as pull groups (or alternatively using only the three
masses of the tip4p as pull group). When doing so, mdrun exits with the
error:
---
Program mdrun,
constraints.
Berk
Date: Thu, 14 Jan 2010 14:07:04 +0100
From: joc...@xray.bmc.uu.se
To: gmx-users@gromacs.org
Subject: [gmx-users] Error while pulling a settled tip4p water molecule
Hi,
I am doing umbrella simulations of a water molecule, using complete
tip4p molecules as pull groups
:04 +0100
From: joc...@xray.bmc.uu.se
To: gmx-users@gromacs.org
Subject: [gmx-users] Error while pulling a settled tip4p water molecule
Hi,
I am doing umbrella simulations of a water molecule, using complete
tip4p molecules as pull groups (or alternatively using only the three
masses
Date: Thu, 14 Jan 2010 14:20:48 +0100
From: joc...@xray.bmc.uu.se
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] Error while pulling a settled tip4p water molecule
Berk Hess wrote:
Hi,
I don't understand why you got this error message.
Do you have two different types of water
Berk Hess wrote:
Date: Thu, 14 Jan 2010 14:20:48 +0100
From: joc...@xray.bmc.uu.se
To: gmx-users@gromacs.org
Subject: Re: [gmx-users] Error while pulling a settled tip4p water
molecule
Berk Hess wrote:
Hi,
I don't understand why you got this error message.
Do you have two
I have done a similar thing in the past (without using the pull code),
renaming the crystal waters around the protein so that they were
easier to track.
I eventually figured out that it was necessary for me to place the
waters sequentially in the .top file. e.g:
; This is OK
Protein 1
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