for construct the air/water interface, Please?
Best Regards
Sara
From: Dallas Warren dallas.war...@monash.edu
To: Discussion list for GROMACS users gmx-users@gromacs.org
Sent: Wednesday, February 22, 2012 4:26 AM
Subject: RE: [gmx-users] interface
What does
you help me to construct the air/water interface, Please?
Best Regards
Sara
From: Mark Abraham mark.abra...@anu.edu.au
To: Discussion list for GROMACS users gmx-users@gromacs.org
Sent: Wednesday, February 22, 2012 12:59 AM
Subject: Re: [gmx-users] interface
...@anu.edu.au
*To:* Discussion list for GROMACS users gmx-users@gromacs.org
*Sent:* Wednesday, February 22, 2012 12:59 AM
*Subject:* Re: [gmx-users] interface
On 22/02/2012 3:11 AM, mohammad agha wrote:
Dear Gromacs Specialists,
I made a box consists of water with box lengths: 6nm * 6nm * 6nm ,
then I
Dear Mark,
Thank you very much from your reply.
Best Regards
Sara
From: Mark Abraham mark.abra...@anu.edu.au
To: Discussion list for GROMACS users gmx-users@gromacs.org
Sent: Thursday, February 23, 2012 5:24 AM
Subject: Re: [gmx-users] interface
On 22/02
Dear Gromacs Specialists,
I made a box consists of water with box lengths: 6nm * 6nm * 6nm , then I
equilibrated it with NPT ensemble, box size increased to 6.66176, then I kept
the x- and y-dimensions fixed, and double the system size in z as following:
editconf -f pr1.gro -o newbox1.gro
On 22/02/2012 3:11 AM, mohammad agha wrote:
Dear Gromacs Specialists,
I made a box consists of water with box lengths: 6nm * 6nm * 6nm ,
then I equilibrated it with NPT ensemble, box size increased to
6.66176, then I kept the /x-/ and /y-/dimensions fixed, and double the
system size in /z
...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On
Behalf Of mohammad agha
Sent: Wednesday, 22 February 2012 3:12 AM
To: Discussion list for GROMACS users
Subject: [gmx-users] interface
Dear Gromacs Specialists,
I made a box consists of water with box lengths: 6nm * 6nm * 6nm , then I
equilibrated
Dear All,
When I try to simulate a QMMM problem with
Gromacs/CPMD, the program will stop at the
interface INTERFACE| WAIT FOR CONTINUE-FILE
for all night long. The gromacs part cannot
do its part to touch the QMCONTINUE file very well.
Is it normal or problematic?
Thanks a lot for your
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