On 06/29/2011 04:18 PM, Ravi Kumar Venkatraman wrote:
Dear all,
I have been running lyz in water. I have 20 ps
pre-equilibrated NVT and 200 ps NPT configuration of spce216 water. I
am following the instruction from gromacs tutorial. This is the link
for the tutorial,
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/03_solvate.html
After editing the box for lyz and then I tried to solvate the box with
spce216 water. I followed the same instruction but it shows fatal I/O
error - topol.top.
That will usually mean you've followed the instructions incompletely.
However, we don't know what you actually did do, so we can't help other
than to suggest you go back and try afresh.
It was not able to find the input file topol.top. But in this tutorial
its an output command. Further it shows 6091 solvent instead of 10832
as per tutorial. Pls help me find the problem.
Something must be greatly different, and unless Justin's made an error
in his tutorial and you're the first to notice, it will be something
you've done.
Mark
Thank you
*With Regards,**
*
*
*
*Ravi Kumar Venkatraman,*
*c/o Prof. Siva Umapathy,**
*
*IPC Dept., IISc.,*
*Bangalore, INDIA.*
*Phone No: +91-9686933963*
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