number is
also written in the .xvg files and the same for all of them. An older
setup worked fine a the temperature of 300 K. After I changed the
temperature of my new files also to 300 K, g_bar now works.
Is it possible, that g_bar can not handle real numbers?
Best
Tom Kirchner
--
gmx-users
Dear all,
Recently I posted my problem with g_bar on this mailing list but got no
solution for it. After additional testing I decided to send an enhanced
description of my problem.
I am doing Free Energy calculation. The dhdl values are put in separate
.xvg files. The routine g_bar is then s
Hi Berk,
Thanks a lot for your answer.
I changed the line and recompiled Gromacs, sadly I got this error:
gmx_bar.c: In function "read_bar_xvg":
gmx_bar.c:2052:5: error: incompatible type for argument 1 of
"gmx_within_tol"
../../include/maths.h:125:1: note: expected "double" but argument is of
Hi Berk,
Thank you for your help, after a short test, it seems to work perfect.
All the best
Tom
On 03/20/2012 10:11 AM, gmx-users-requ...@gromacs.org wrote:
Date: Tue, 20 Mar 2012 10:03:33 +0100
From: Berk Hess
Subject: RE: [gmx-users] Re: RE: problem with g_bar
To: Discussion list for GROMAC
Hi all,
I want to test the g_dipoles tool and made a 20 ns simulation with SPC/E
water. Sadly the result for the dielectric constant (e_sim=109.713)
looks very different from experimental (e_exp=78) and reported values
for SPCE (e_paper=70). I put the command line and the output below.
Groma
On 04/10/2012 11:10 AM, gmx-users-requ...@gromacs.org wrote:
On 2012-04-10 09:57, David van der Spoel wrote:
> On 2012-04-10 09:43, Tom Kirchner wrote:
>> Hi all,
>>
>> I want to test the g_dipoles tool and made a 20 ns simulation with SPC/E
>> water. Sadly th
On 04/10/2012 12:00 PM, gmx-users-requ...@gromacs.org wrote:
On 2012-04-10 11:16, Tom Kirchner wrote:
> On 04/10/2012 11:10 AM,gmx-users-requ...@gromacs.org wrote:
>> On 2012-04-10 09:57, David van der Spoel wrote:
>>> >On 2012-04-10 09:43, Tom Kirchner wrote
Hi all,
I'm working on MD simluations including Free energy calculations of
polarizable water and polarizable ions. Normal MD simulations for water
and ions are working fine. But when starting Free Energy calculation for
ions+water, the simulation immediately aborts, giving the error:
/Progr
Hi all,
Recently, I posted a problem concerning the usage of polarizable ff in
conjunction with free energy calculation. Sadly I got no answer, but
after some research, I hope I have isolated the problem.
Using a polarizable ff without free energy makes no problems. As soon as
free energy is
Of my first mail, only the attachment was printed in the mailing list. I
am sorry for the inconvenience. The attachment can be sent by request.
--
Hi all,
Recently, I posted a problem concerning the usage of polarizable ff in
conjunction with free energy calculation. Sadly I got no an
g the distance on the ions, I would like to use that.
Many thanks in advance,
Best
Tom Kirchner
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* P
can either edit the code and recompile gromacs or you substitute the
temperatures with SED to a temperature nearly the same, 298 for example.
Ah, here is the link:
http://gromacs.5086.n6.nabble.com/problem-with-g-bar-td4633215.html
Best
Tom Kirchner
On 11/02/2012 10:46 AM, Ignacio Fernández
12 matches
Mail list logo
