[gmx-users] Help! A dummy atom definition problem!

[Wang Qin]

Hi there,
       I met the problem when I ran "grompp", the errors are:
ERROR 1 [file "po4lig4tip3.top", line 26741]:
  virtual site H21 (Res LG4-173) has non-zero mass 1.008
       Check your topology.

ERROR 2 [file "po4lig4tip3.top", line 26741]:
  virtual site H22 (Res LG4-173) has non-zero mass 1.008
       Check your topology.

      Then I checked my topology file, here were the definition of LG4-173
H21 and H22: ( I want to convert the dummy atoms to H atoms)
   ;nr          type    resnr   residue atom    cgnr    charge
mass            type_B  charge_B        mass_B
21      opls_999        1       LG4     H21     21      0.0000  1.00800
opls_172        0.4650  1.00800
22      opls_999        1       LG4     H22     22      0.0000  1.00800
opls_172        0.4650  1.00800

       in which opls_999 was from what I defined by myself in the force
field itp file:
opls_999   DUM   0     1.008000     0.000    V     0.000000   0.000000

      I changed the both of the mass_A to 0.00000, but that didn't help.
      Does anyone have ideas on that?
       Thank you very much.

Regards,
Qin
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