<DIV>Hi, David, </DIV>
<DIV>Thank you for your reply.</DIV>
<DIV>I did as you advised, run grompp once and</DIV>
<DIV> mv mdout.mdp grompp.mdp</DIV>
<DIV>but get " bad comment or file name "</DIV>
<DIV> </DIV>
<DIV>What is the problem?</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Thanks</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><BR><BR><B><I>David <spoel@xray.bmc.uu.se></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">On Fri, 2003-09-26 at 21:15, Albert Sun wrote:<BR>> Hi, David and Gmx users,<BR>> I tested your example file, and found many errors in .mdp file.<BR>> There are a quite number of unknown parameter lines as I marked with <BR>> ;????? in the attached .mdp file. <BR>> and these parameters could not be found in manual ( I am using Gromacs<BR>> 3.1.4)<BR>> Could you advise me how to solve it?<BR>yes:<BR>run grompp once<BR>then<BR>mv mdout.mdp grompp.mdp<BR>and edit that as you like.<BR><BR>> <BR>> <BR>> David.<BR>> ________________________________________________________________________<BR>> David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,<BR>> Dept. of Cell and Molecular Biology, Uppsala University.<BR>> Husargatan 3, Box 596, 75124 Uppsala, Sweden<BR>> phone: 46 18 471 4205 fax: 46 18 511 755<BR>> spoel@xray.bmc.uu.se
spoel@gromacs.org http://xray.bmc.uu.se/~spoel<BR>> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<BR><BR>_______________________________________________<BR>gmx-users mailing list<BR>gmx-users@gromacs.org<BR>http://www.gromacs.org/mailman/listinfo/gmx-users<BR>Please don't post (un)subscribe requests to the list. Use the <BR>www interface or send it to gmx-users-request@gromacs.org.</BLOCKQUOTE><p><hr SIZE=1>
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