<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=iso-8859-1">
<META content="MSHTML 6.00.2723.2500" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2>Hi all</FONT></DIV>
<DIV><FONT face=Arial size=2>I have to define the pairs parameters just for
few dihedrals in my topology, If I add the parameters in the [pairs]
section of my *.top file (for example writing something as:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> [ pairs ]<BR>...</FONT></DIV>
<DIV><FONT face=Arial size=2> 6
7 1<BR> 7 10
1<BR> 7 12
1<BR> 7 13
1<BR> 7 18 1
0.12496E-1 0.71747E-4<BR> 7
26 1 0.53122E-2 0.72942E-5<BR>
8 14 1</FONT></DIV>
<DIV><FONT face=Arial size=2>....)</FONT></DIV>
<DIV><FONT face=Arial size=2>when I run mdrun the simulation stops
with this message:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Fatal error: Force field inconsistency: 1-4
interaction parameters for atoms 6-17 not the same as for other atoms with the
same atom type.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> Is there no way to define different LJ1-4
parameters just for a dihedral, if the 1st and 4th atom-types are the same of
other dihedrals (NOTE: the 2nd and 3rd atoms in the dihedral that I have to
modify are different from others)?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks</FONT></DIV>
<DIV><FONT face=Arial size=2>gianfranco</DIV>
<DIV><BR> </FONT></DIV></BODY></HTML>