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

[Yang Ye]

you have set the mass_B to 0 as well.

On 9/11/2007 10:54 PM, Wang Qin wrote:
> 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
> ------------------------------------------------------------------------
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php