<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><div>Dear gmx users,</div><div>I want to simulate popc in water. What I have done is:</div><div>1.<span>B</span>uild the popc.top file using the popc.itp parameters and including gmx.ff, lipid.itp and spce.itp in it as below;</div><div><br></div><div><br></div><div>; Include forcefield parameters<br>#include "./gmx.ff/forcefield.itp"<br><br>; Include water topology<br>#include "./gmx.ff/spce.itp"<br><br>#include "lipid.itp"<br><br><br>[ moleculetype ]<br>; Name nrexcl<br>POPC 3<br><br>[ atoms ]<br>; nr type resnr residu atom cgnr charge mass<br> 1
LC3 1 POP C1 0 0.4000 15.0350 ; qtot:0.36 <br> 2 LC3 1 POP C2 0 0.4000 15.0350 ; qtot:0.72 <br> .</div><div> .</div><div> .</div><div>[ bonds ]<br>; ai aj funct<br> 4 5 1 0.14700E+00 0.37660E+06<br> 5
6 1 0.15300E+00 0.33470E+06<br> 6 7 1 0.14300E+00 0.25100E+06<br> .
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<div><br><br>[ pairs ]<br>; ai aj funct<br> 1 6 1 <br> 2 6 1 </div><div> . <br></div><div> .</div><div> .</div><div><br></div><div>[ angles ]<br>; ai aj ak funct<br> 4 5 6 1 0.10950E+03 0.46020E+03<br> 5 6 7 1 0.10950E+03 0.46020E+03<br> 6 7 8 1 0.12000E+03
0.39750E+03<br> 7 8 9 1 0.10960E+03 0.39750E+03<br> <br> 48 49 50 1 0.11100E+03 0.46020E+03<br> 1 4 2 1 0.10950E+03 0.33470E+03<br> 2 4 3 1 0.10950E+03 0.33470E+03<br> 3 4 1 1 0.10950E+03
0.33470E+03<br> 1 4 5 1 0.10950E+03 0.37660E+03<br> 2 4 5 1 0.10950E+03 0.37660E+03<br> 3 4 5 1 0.10950E+03 0.37660E+03<br><br>[ dihedrals ]<br>; ai aj ak al funct phi0 cp mult<br> 1 4 5 6 1 0.0 3.76 3<br>
4 5 6 7 1 0.0 5.85 3<br> .</div><div> .</div><div> .</div><div><br></div><div> [ dihedrals ]<br>; ai aj ak al funct<br> 13 14 32 12 2 35.264 0.33470E+03<br> 15 14 17 16 2 0.00000E+00 0.16740E+03<br> 34 33 36
35 2 0.00000E+00 0.16740E+03<br> 23 24 25 26 2 0.000 167.360 <br><br><br>[ system ]<br>; name<br>POPC in water<br><br>[ molecules ]<br>; name number<br>POPC 128 <br>SOL 3802</div><div><br></div><div>But I still get the "fatal error : Atomtype LC3 not found ". <br></div><div>What is the problem? Anybody may help me please?</div><div><br></div><div>Thanks in advance,</div><div>Shima<br></div><div><br></div><div></div></div></body></html>