Hi there,<br>
I met the problem when I ran "grompp", the errors are:<br>
ERROR 1 [file "po4lig4tip3.top", line 26741]:<br>
virtual site H21 (Res LG4-173) has non-zero mass 1.008<br>
Check your topology.<br>
<br>
ERROR 2 [file "po4lig4tip3.top", line 26741]:<br>
virtual site H22 (Res LG4-173) has non-zero mass 1.008<br>
Check your topology.<br>
<br>
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)<br>
;nr
type resnr residue atom
cgnr charge
mass
type_B charge_B
mass_B <br>
21
opls_999
1 LG4
H21 21
0.0000 1.00800
opls_172 0.4650 1.00800<br>
22
opls_999
1 LG4
H22 22
0.0000 1.00800
opls_172 0.4650 1.00800<br>
<br>
in which opls_999 was from what I defined by myself in the force field itp file:<br>
opls_999 DUM 0
1.008000 0.000
V 0.000000 0.000000<br>
<br>
I changed the both of the mass_A to 0.00000, but that didn't help. <br>
Does anyone have ideas on that?<br>
Thank you very much.<br>
<br>
Regards,<br>
Qin<br>