Hello Gromacs users,
I have docked an antagonist into the agonist bound conformation and doing MDS
to get the antagonist bound conformation after several nS simulation. Therefore
expected that the protein might undergo big conformational changes, and running
the simulation in "Unconstrained Start = Yes" . While starting the simulation
the S atoms were close enough (3A<) to make the disulphide bond. Now, after 1.5
nS, noticed that it is deviated for more than 6.5A, therefore no way to make
the bond. Is there any way that I can give constraint for these bonds and can I
restart the program from last point?
I gave -SS command during pdb2gmx, believed that gromacs will keep the S atoms
close enough to make the S-S bond. I am using Gromacs version 3.3.1!
Many thanks in advance!
Blaise
----- Original Message ----
From: David van der Spoel <[EMAIL PROTECTED]>
To: Discussion list for GROMACS users <[email protected]>
Sent: Thursday, November 29, 2007 12:29:57 PM
Subject: Re: [gmx-users] Double precision test failure
Chris Snook wrote:
> I am trying to use gromacs on a Mac OS X 10.4.11 with an Intel 2.16GHz Core 2
> Duo processor.
>
> I have downloaded and installed the v 3.3.2 binaries of gromacs for this OS
> and
> run the test program. The single precision tests run OK. But the double
> precision tests completely fail with the following output (partial):
>
> No topol.tpr file in angles1. grompp failed
> FAILED. Check files in angles1
> No topol.tpr file in angles125. grompp failed
> FAILED. Check files in angles125
> No topol.tpr file in bham. grompp failed
> FAILED. Check files in bham
> etc
> No topol.tpr file in kernel334. grompp failed
> FAILED. Check files in kernel334
> 63 out of 63 kernel tests FAILED
> readline() on closed filehandle PIPE at ./gmxtest.pl line 353.
> etc
>
> I've checked the archives and the manual and haven't seen anything relevant to
> this. Any help would be appreciated.
did you source GMXRC?
>
> Regards
>
> Chris
>
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--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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