[gmx-users] deshuf.ndx doesn't work for forces?

[LuLanyuan]

Hello All,
I found sth like a bug regarding the deshuffle index file. I did a simula=
tion using multiple cpus and -sort -shuffle options. After that I tried t=
o use the deshuf.ndx file to recover the original atom order for my trr f=
ile 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 als=
o?
Thanks a lot.
Lanyuan Lu
_________________________________________________________________
=CA=D6=BB=FA=D2=B2=C4=DC=C9=CF MSN =C1=C4=CC=EC=C1=CB=A3=AC=BF=EC=C0=B4=CA=
=D4=CA=D4=B0=C9=A3=A1
http://mobile.msn.com.cn/