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<DIV><FONT face=ΣΧΤ² color=#008000>Hi all:</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>I built a topol file for tip5p water accordint
to tip5p.itp which is designed for OPLS.But when i used grompp to built a tpr
file, three errors came even the system just have one tip5p
water.</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>The error is :</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>ERROR 1 [file "topol.top", line
10]:</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000> atom OW <Res SOL-1> has mass
0</FONT></DIV>
<DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>ERROR 2 [file "topol.top", line
10]:</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000> atom HW1 <Res SOL-1> has mass
0</FONT></DIV>
<DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>ERROR 3 [file "topol.top", line
10]:</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000> atom HW2 <Res SOL-1> has mass
0</FONT></DIV></DIV></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>In fact, the mass for all above atoms were all
defined in atp file. How can i fix it? Thanks a lot.</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>The build steps are follows:</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>1. Named the atom type in new tip5p.itp.
Add them to ffG53a6.atp and ffG53a6nb.itp.</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>In tip5p.itp:</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>[ atoms ]<BR>; id at type res
nr residu name at
name cg nr
charge<BR>1 5p_O
1
SOL
OW
1 0<BR>2
5p_H 1
SOL
HW1
1
0.241<BR>3 5p_H
1
SOL
HW2
1
0.241<BR>4 5p_L
1
SOL
OL1
1 -0.241<BR>5
5p_L 1
SOL
OL2
1 -0.241<BR></FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>In ffG53a6.atp </FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000> 5p_O 15.99940
; O TIP5P Water<BR> 5p_H 1.00800
; H TIP5P Water<BR> 5p_L 0.00000
; L TIP5P Water<BR></FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>In ffG53a6nb.itp</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000> 5p_O
8 0.000 0.000 A
2.470013e-03 2.278383e-06<BR> 5p_H
1 0.000 0.000
A
0
0<BR> 5p_L 0 0.000
0.000
D
0 0 </DIV></FONT>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>2. Write top file.</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>#include "ffG53a6.itp"<BR>#include
"tip5p_.itp" </FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>[ system ]<BR>; Name<BR>Protein</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>[ molecules ]<BR>;
Compound
#mols<BR> SOL
1</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>3. Built gro</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>5<BR>
1SOL OW 1
0.321 1.614 0.603 <BR>
1SOL HW1 2 0.377
1.643 0.675 <BR> 1SOL
HW2 3 0.258 1.555 0.645
<BR> 1SOL OL1
4 0.358 1.581 0.554 <BR>
1SOL OL2 5 0.288
1.669 0.574 <BR> 0.5 0.5 0.5<BR> 4. grompp -f
em.mdp</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV><FONT face=ΣΧΤ² color=#008000>Then the errors came.</FONT></DIV>
<DIV><FONT face=ΣΧΤ² color=#008000></FONT> </DIV>
<DIV> </DIV>
<DIV><FONT face=ΣΧΤ²
color=#008000>*************************************************<BR>Ji
Qing<BR>Institute of Chemistry, Chinese Academy of Sciences<BR>Tel:
0086-10-62562894
£¬82618423<BR>*************************************************</FONT></DIV></BODY></HTML>