[gmx-users] Error in .gro after energy minimization

[Justin A. Lemkul]

Weird behavior begs lots of questions...

Which version of Gromacs is this?  How was it compiled (i.e., what is your gcc 
version)?  What is your architecture?  Are you running in parallel or serial?

-Justin

vivek sharma wrote:
> Hi there,
> while running energy minimization using the steep integrator..
> I am getting corrupted .gro file ...which is having irregularity in file 
> format.. Can anybody help me in figuring out the reason and how can I 
> get rid of this problem ?
> I am not able to continue for further steps with this .gro file
> Following is a part of the generated .gro file after energy minimization
> 
> 
>  1545SOL     OW 6510   0.909   1.951   5.716
>  1545SOL    HW1 6511   0.944   1.958   5.622
>  1545SOL    HW2 6512   0.971   1.896   5.771
>  1546S18   5.883
>  1542SOL    H 2.021   6.086
>  1546691   5.944
> 514   1.796   2.010   6.016
>    2.705   5.788
>  1543SOL     OW 6504   1.794   3.585   6.747
>  1543SOL    HW1 6505   1.853   3.619   6.673
>  1543SOL    HW2 6506   1.754   3.497   6.720
>  1544SOL     OW 6507   1.243   3.597   6.688
> 
> 
> With Thanks,
> Vivek
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================