I tried today to run minimization in vacuum for my small molecules. This has the same error. <br><br><div class="gmail_quote">2010/11/26 Baofu Qiao <span dir="ltr"><<a href="mailto:qiaobf@gmail.com">qiaobf@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
Have you run the energy minimization (or further simulation to optimize<br>
the structure and test the FF) on the small molecule before you added it<br>
into water?<br>
<div><div></div><div class="h5"><br>
On 11/26/2010 11:26 AM, Olga Ivchenko wrote:<br>
> Dear gromacs users,<br>
><br>
> I am trying to run simulations for small molecules in water. Topology files<br>
> I created by my self for charm ff. When I am trying to start energy<br>
> minimization I got an error:<br>
><br>
><br>
> Steepest Descents:<br>
><br>
> Tolerance (Fmax) = 1.00000e+00<br>
><br>
> Number of steps = 1000<br>
><br>
><br>
> That's means my system is exploding. Please can you advice me on this, what<br>
> I need to check.<br>
><br>
> best,<br>
><br>
> Olga<br>
><br>
><br>
<br>
<br>
</div></div>--<br>
************************************<br>
Dr. Baofu Qiao<br>
Institute for Computational Physics<br>
Universität Stuttgart<br>
Pfaffenwaldring 27<br>
70569 Stuttgart<br>
<br>
Tel: +49(0)711 68563607<br>
Fax: +49(0)711 68563658<br>
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