Sorry this is my top file.<br><br>#include "ffgmx.itp"<br>#include "../lipid.popc.itp"<br>#include "popc.itp"<br>#include "pro.itp"<br>#include "ions.itp"<br>#include "
spc.itp"<br><br>Which one defines constraints?<br><br><br><div class="gmail_quote">On Jan 14, 2008 4:35 PM, Myunggi Yi <<a href="mailto:myunggi@gmail.com">myunggi@gmail.com</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Thnak you.<br><br>I don't use any constrant like lincs or shake.<br>Why do I get the error message.<div><div></div><div class="Wj3C7c"><br><br><br><div class="gmail_quote">On Jan 14, 2008 4:11 PM, Mark Abraham <<a href="mailto:Mark.Abraham@anu.edu.au" target="_blank">
Mark.Abraham@anu.edu.au</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div>Myunggi Yi wrote:<br>> Dear users,
<br>><br>> I'd like to restraint the protein during the minimization.<br>> I've got the following message.<br><br></div>In GROMACS, restraints are different from constraints. Check out the<br>manual for details.
<br><div><br>> ERROR: can not do Conjugate Gradients with constraints<br><br></div>Your .top is defining some constraints, and if you'd checked out the<br>manual, you'd have confirmed that GROMACS can't handle constraints with
<br>the CG algorithm.<br><div><br>> em.mdp file<br>> +++++++++++++++++++++<br>> cpp = cpp<br>> include =<br>> define = -DPOSRES<br>> define = -DFLEXIBLE
<br>><br>> ; RUN CONTROL PARAMETERS<br>> integrator = cg<br>> ; Start time and timestep in ps<br>> tinit = 0<br>> dt = 0.001<br>> nsteps = 250
<br>> +++++++++++++++++++++<br>><br>> How can I do this?<br><br></div>Either don't use constraints or don't use CG.<br><br>Mark<br>_______________________________________________<br>gmx-users mailing list
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<br></div></div><div><div></div><div class="Wj3C7c">-- <br>Best wishes,<br><br>MYUNGGI YI<br>==================================<br>KLB 419<br>Institute of Molecular Biophysics<br>Florida State University<br>Tallahassee, FL 32306
<br><br>Office: (850) 645-1334<br><a href="http://www.scs.fsu.edu/%7Emyunggi" target="_blank">
http://www.scs.fsu.edu/~myunggi</a>
</div></div></blockquote></div><br><br clear="all"><br>-- <br>Best wishes,<br><br>MYUNGGI YI<br>==================================<br>KLB 419<br>Institute of Molecular Biophysics<br>Florida State University<br>Tallahassee, FL 32306
<br><br>Office: (850) 645-1334<br><a href="http://www.scs.fsu.edu/~myunggi">http://www.scs.fsu.edu/~myunggi</a>