[gmx-users] deshuf.ndx doesn't work for forces?
lulanyuan at msn.com
Thu Jan 24 00:56:22 CET 2008
I found sth like a bug regarding the deshuffle index file. I did a simulation using multiple cpus and -sort -shuffle options. After that I tried to use the deshuf.ndx file to recover the original atom order for my trr file by trjconv -n deshuf.ndx ... command. But by checking the output trr using the gmxdump, I found the oders of x and v were deshuffled while the f oder remained unchanged. In another word the values of forces were not consistent with those of positions and velocities in the new trr file.
Is this a bug? And is there anyway to get the correct oder for forces also?
Thanks a lot.
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