Hello,
I am attempting to increase the density using NPT. As I increase the
pressure to compress the system after some steps simulation crashes. I
thought maybe its becasue I am compressing too fast but even when I take a
stepwise approach to compress gradually the same error comes up. The
Moeed wrote:
Hello,
I am attempting to increase the density using NPT. As I increase the
pressure to compress the system after some steps simulation crashes. I
thought maybe its becasue I am compressing too fast but even when I take
a stepwise approach to compress gradually the same error
Hello Justin,
Thanks.
1- I changed the setting below because of the note I used to get:
NOTE 1 [file aminoacids.dat, line 1]:
The optimal PME mesh load for parallel simulations is below 0.5
and for highly parallel simulations between 0.25 and 0.33,
for higher performance, increase the
Moeed wrote:
Hello Justin,
Thanks.
1- I changed the setting below because of the note I used to get:
NOTE 1 [file aminoacids.dat, line 1]:
The optimal PME mesh load for parallel simulations is below 0.5
and for highly parallel simulations between 0.25 and 0.33,
for higher performance,
Justin A. Lemkul wrote:
Moeed wrote:
Hello Justin,
Thanks.
1- I changed the setting below because of the note I used to get:
NOTE 1 [file aminoacids.dat, line 1]:
The optimal PME mesh load for parallel simulations is below 0.5
and for highly parallel simulations between 0.25 and
On 05/03/11, Justin A. Lemkul jalem...@vt.edu wrote:
Moeed wrote:
Hello,
I am attempting to increase the density using NPT. As I increase the
pressure to compress the system after some steps simulation crashes. I
thought maybe its becasue I am compressing too fast but even when I
Hi,
I am following umbrella sampling tutorial for my membrane protein system.
While running continuous pulling simulation (mdrun). under step five:
Generating Configurations of the tutorial. I get the below error.
The system ran initially but corrupted very soon with warning The X-size of
Hi,
To my earlier post on number of DD cells.i included -dds 0.6 and everything
seems to run fine.
Is this the possible solution to the error or is there other way to handle this
warning ?
Kind regards,
chetan.
On 27/12/2010 7:51 AM, Poojari, Chetan wrote:
Hi,
I am following umbrella sampling tutorial for my membrane protein system.
While running continuous pulling simulation (mdrun). under step five:
Generating Configurations of the tutorial. I get the below error.
The system ran initially but
-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf
Of Mark Abraham [mark.abra...@anu.edu.au]
Sent: 27 December 2010 00:25
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] number of DD cells
On 27/12/2010 7:51 AM, Poojari, Chetan wrote:
Hi,
I am following umbrella
Of Mark Abraham
[mark.abra...@anu.edu.au] Sent: 27 December 2010 00:25 To: Discussion list
for GROMACS users Subject: Re: [gmx-users] number of DD cells
On 27/12/2010 7:51 AM, Poojari, Chetan wrote:
Hi,
I am following umbrella sampling tutorial for my membrane protein system.
While running continuous
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