[gmx-users] Re: Issue with GROMACS file format
mail2mvskumar at yahoo.com
Mon Jul 23 18:53:03 CEST 2012
Thanks for the reply. In fact, I had followed the fixed format of Gromacs
during the conversion. Below is the sample data, where I have just the
2171OHX OW 5231 -0.543 -2.5801000.000
2171OHX HW1 5232 -0.510 -2.5471000.110
Z coordinate is 1000.000 and 1000.110 respectively in the above two lines.
However, in VMD the Z coordinate is read as 000 and and 000.110 which is
then multiplied by a factor of 10 to convert them to A. In VMD, the Z
coordinate is read as 000*10 = 0 and 000.110*10 = 1.10. (Here the decimal
places do not seem to be aligned, but they are aligned in the gro file that
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