Thanks Roland, it did work.<div><br></div><div>Cheers,</div><div><br></div><div>Alan<br><br><div class="gmail_quote">On Sun, Aug 1, 2010 at 09:46, <span dir="ltr"><<a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div id=":4nz" class="ii gt">Alan,<br>
<br>
with the following change your example works for me.<br>
<br>
diff --git a/src/gmxlib/inputrec.c b/src/gmxlib/inputrec.c<br>
index 581ae4c..e148612 100644<br>
--- a/src/gmxlib/inputrec.c<br>
+++ b/src/gmxlib/inputrec.c<br>
@@ -169,7 +169,7 @@ int ir_optimal_nstpcouple(const t_inputrec *ir)<br>
{<br>
int nmin,nwanted,n;<br>
<br>
- nmin = pcouple_min_integration_steps(ir->etc);<br>
+ nmin = pcouple_min_integration_steps(ir->epc);<br>
<br>
nwanted = nst_wanted(ir);<br>
<br>
Or you can also update from git.<br>
<br>
@Berk: Could you please verify that this fix is correct?<br>
<br>
Roland<br></div></blockquote></div><br><br clear="all"><br>-- <br>Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate<br>Department of Biochemistry, University of Cambridge. <br>80 Tennis Court Road, Cambridge CB2 1GA, UK.<br>
>><a href="http://www.bio.cam.ac.uk/~awd28">http://www.bio.cam.ac.uk/~awd28</a><<<br>
</div>