Dear user,<br><br>Please see attached file. I renumbered the "cgnr" of a ligand. Is there any mistake related to renumbered of "cgnr"?<br>I get the following error when I run position restrain (pr.mdp)<br>
<br>mdrun -deffnm pr<br>Fatal error:<br>A charge group moved too far between two domain decomposition steps<br>This usually means that your system is not well equilibrated<br>[ moleculetype ]<br>; Name nrexcl<br>TRIS 3<br>
[ atoms ]<br>; nr type resnr resid atom cgnr charge mass total_charge<br>
1 CH0 1 TRIS C 1 0.143 12.0110 <br> 2 NL 1 TRIS N 1 -0.590 14.0067 <br> 3 H 1 TRIS H 1 0.399 1.0080 <br> 4 H 1 TRIS H 1 0.399 1.0080 <br>
5 H 1 TRIS H 1 0.399 1.0080 <br> 6 CH2 1 TRIS C 2 0.257 14.0270 <br> 7 OA 1 TRIS O 2 -0.637 15.9994 <br> 8 H 1 TRIS H <a href="tel:2%C2%A0%C2%A0%C2%A0%200.463%C2%A0%C2%A0%201.0080" value="+12046310080" target="_blank">2 0.463 1.0080</a> <br>
9 CH2 1 TRIS C 3 0.257 14.0270 <br> 10 OA 1 TRIS O 3 -0.637 15.9994 <br> 11 H 1 TRIS H <a href="tel:3%C2%A0%C2%A0%C2%A0%200.463%C2%A0%C2%A0%201.0080" value="+13046310080" target="_blank">3 0.463 1.0080</a> <br>
12 CH2 1 TRIS C 4 0.257 14.0270 <br>
13 OA 1 TRIS O 4 -0.636 15.9994 <br> 14 H 1 TRIS H <a href="tel:4%C2%A0%C2%A0%C2%A0%200.463%C2%A0%C2%A0%201.0080" value="+14046310080" target="_blank">4 0.463 1.0080</a> ; 1.000<br>
; total charge of the molecule: 1.000<br clear="all"><br>-- <br>Ahmet Yıldırım<br><br>