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<span class="Apple-style-span" style="font-family:Tahoma, Verdana, Arial, sans-serif;color:rgb(68, 68, 68)"><pre style="white-space:normal">Thank you for your help friends, But I have no any idea about amount of rvdw-switch. I would like to use vdwtype=shift(shift LJ to 0), but I don't know which number for rvdw-switch and rvdw should be choice? In manual I saw rvdw-switch=0 and rvdw=1.0, but it had this error. </pre><pre style="white-space:normal">section 7.3.11 of gromacs manual (v4.0)/<br><br>-Gaurav<br><br>On Thu, Jun 24, 2010 at 4:40 AM, Erik Marklund <erikm@xray.bmc.uu.se> wrote:<br>> you zou skrev:<br>>><br>>> Dear users,<br>>><br>>> I have a question about vdwtype. My question is if I use vdwtype=shift in<br>>> nvt.mdp file:<br>>><br>>> ; Neighborsearching<br>>> ns_type = grid ; search neighboring grid cels<br>>> nstlist = 5 ; 10 fs<br>>> rlist = 1.0 ; short-range neighborlist cutoff (in nm)<br>>> rcoulomb = 1.0 ; short-range electrostatic cutoff (in nm)<br>>> ; Method for doing Van der Waals<br>>> vdwtype = shift<br>>> ; cut-off lengths rvdw-switch = 0<br>>> rvdw = 0.9,<br>>><br>>> I have this error:<br>>> Fatal error:<br>>> With dispersion correction rvdw-switch can not be zero for vdw-type =<br>>> Shift<br>>><br>>> That I don't know how can I solve this problem.<br>>><br>>> Thank you<br>>> ------------------------------------------------------------------------<br>>> Hotmail: Powerful Free email with security by Microsoft. Get it now.<br>>> <<a href="https://signup.live.com/signup.aspx?id=60969" style="font-weight:inherit;text-decoration:underline;color:rgb(0, 104, 207);cursor:pointer">https://signup.live.com/signup.aspx?id=60969</a>><br>><br>> Errr... Setting rvdw-switch to a non-zero value might be worth trying.<br>><br>> --<br></pre></span>
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