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