<HTML><HEAD><META content="text/html; charset=x-user-defined" http-equiv="Content-Type"><style type="text/css"><!--.MailHeader { font-family: "Arial"; font-size: 8pt; color: #000000; font-style: normal; font-weight: normal; text-decoration: none; }//--></style></HEAD><BODY>Dear all,<br>
I am new to Gromacs. Since one nomth I
am trying to run my models on Gromacs. But I am not 100% successeful.
Using PRODRG website I am able to crate .gro and .top files and also I
am able to run MD run on them. But when create them using gromacs
commands I am still not successful. I think I am making mistakes
while defining the .rtp parameters. My partial .pdb file looks
like this:<br>
<br>
<font size="1">REMARK 4 Poly COMPLIES WITH FORMAT V. 2.0 <br>
HETATM 1 HT PAA
1 -0.423 6.910
-1.504 1.00
0.00
H <br>
HETATM 2 C1 PAA
1 0.155 6.563
-2.363 1.00
0.00
C <br>
HETATM 3 C2* PAA
1 1.609 6.203
-1.930 1.00
0.00
C <br>
HETATM 4 C3 PAA
1 1.609 5.131
-0.899 1.00
0.00
C <br>
HETATM 5 O1 PAA
1 1.237 3.954
-1.147 1.00
0.00 O1-<br>
HETATM 6 2HC PAA
1 2.037 7.095
-1.462 1.00
0.00
H <br>
HETATM 7 1H1C PAA
1 -0.339 5.686
-2.789 1.00
0.00
H <br>
HETATM 8 1H2C PAA
1 0.157 7.352
-3.119 1.00
0.00
H <br>
HETATM 9 O2 PAA
1 2.122
5.306 0.227 1.00
0.00
O <br>
HETATM 10 NA10 PAA
2 3.217 2.864
-0.095 1.00
0.00 NA1+</font><br>
This in one repeat unit of the polymer surrounded by sodium ions.
While including the atoms in the .rtp file I am including them for one
repeat unit. But when I run pdb2gmx it says there are missing atoms. I
think while mentioning the charge group I am making mistake. I have
given 1 as a charge group for the atoms and 2 for sodium ion. But
chargegroup are different for remaining repeat units. Is this the
problem or anything else is there? Do I need to specify atosm for all
the repeat units?<br>
please help me out?<br>
Thanking you in advance. please answer this question. It's very important for me.<br>
<br>
Rahul Karyappa<br>
NCL, India<br>
<br>
<br>
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