On 7/23/12 12:32 PM, SatyaK wrote:
Hello All,
I have an issue with converting a .dat file into GRO format and viewing it
in VMD. Say, we have {x, y,z} ={0,0,10000} in A.
----> Converted GRO file (in nm): 171OHX OW 5000 0 01000.000
The Z coordinate has 8 places which is apt as per the Gro format.
However,when VMD reads this coordinate, it is assuming Z coordinate as
000.00 instead of 1000.000. Can someone help me find out the issue.
Hard to tell from the email, but it appears that your format is wrong for the
other columns. A .gro file has a fixed format that requires certain alignment
of all the information:
http://manual.gromacs.org/online/gro.html
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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