[gmx-users] opls & TIP4P
Outi Maija Salo
osalo at messi.uku.fi
Fri Oct 18 15:07:06 CEST 2002
>This was on the mailing lists a couple of days ago in fact. You have
>to replace OP113 with opls_113 and similarly for 114, 115.
Thanks for the hint. I did it but now the grompp complains:
" dummy atom MW (Res SOL-294) has non-zero mass 4.026,will be set to zero"
I checked the previous mails about this subject and learned that I should
set the mass of MW to 0.0. But where is the problem? I could not find any
file that the MW would be something else as 0.0. I checked ffoplsaanb.itp
and atommass.dat. What about LP, whose atom mass is 4.026 in
ffoplsaanb.itp; that has atom type opls_115 as also MW in tip4gmx.itp.
Could there be something mixing up?
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