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Hi,<br><br>Someone forgot to edit topsort.c when added a new dihedral type.<br>I fixed it for 4.5.2.<br>The fix is an addition of one line, see below.<br><br>Berk<br><br>diff --git a/src/gmxlib/topsort.c b/src/gmxlib/topsort.c<br>index fbf7aa4..128e57f 100644<br>--- a/src/gmxlib/topsort.c<br>+++ b/src/gmxlib/topsort.c<br>@@ -61,6 +61,7 @@ static gmx_bool ip_pert(int ftype,const t_iparams *ip)<br> case F_ANGLES:<br> case F_G96ANGLES:<br> case F_IDIHS:<br>+ case F_PIDIHS:<br> bPert = (ip->harmonic.rA != ip->harmonic.rB ||<br> ip->harmonic.krA != ip->harmonic.krB);<br> break;<br><br><br><hr id="stopSpelling">Date: Wed, 15 Sep 2010 08:07:23 -0700<br>From: mustardt@onid.orst.edu<br>To: gmx-users@gromacs.org<br>Subject: [gmx-users] Has anyone seen this error befor?<br><br>
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<p style="">I started a small 2 nucleic acid system for FEP testing. As well as turning on fep, I set RNA_Chain_A as the couple-moltype. I also set couple-lambda0 and couple-lambda1 to vdw-q and none respectively. I then began a "steep" mdrun and got this error:</p>
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<p style="">Program mdrun, VERSION 4.5<br>
Source code file: topsort.c, line: 112<br>
<br>
Fatal error:<br>
Function type Improper Dih. not implemented in ip_pert<br>
For more information and tips for troubleshooting, please check the GROMACS<br>
website at http://www.gromacs.org/Documentation/Errors</p>
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<p style="">I have searched for this on google and found nothing. Do I need an Improper Dihedral section in my top/itp file? I have ran this same system with fep off and it runs perfectly.</p>
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<p style="">Any help is much appreciated.</p>
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<p style="font-family: monospace; white-space: nowrap;">TJ Mustard<br>
Email: mustardt@onid.orst.edu</p>
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