Dear Gromacs Users, I just installed Gromacs on my windows machine (with a gromacs especially for Windows XPdownloaded) from your website. Everything seemed to go fine with the installation and there is no problem when I execute pdb2gmx, editconf and genbox. But, when I execute grompp, I get this error : ... creating statusfile for 1 node... Warning: as of GMX v 2.0 unit of compressibility is truly 1/bar checking input for internal consistency... calling cpp... cpp: Files\Gromacs\share\top: No such file or directory cpp exit code: 33 Tried to execute: 'cpp -IC:\Program Files\Gromacs\share\top -DFLEX_SPC 1TW7_initiale.top > gromppa00684' The 'cpp' command is defined in the .mdp file processing topology... processing coordinates... Fatal error: number of coordinates in coordinate file (1TW7_boite_eau.gro, 14299) does not match topology (1TW7_initiale.top, 0) C:\Documents and Settings\Administrateur\Bureau\test> ... With that, the process stops and the content of the topology file is removed (the file made 0 KB). How to solve this problem ? Can you say to me clearly and simply how to make? You must know that : * Gromacs was installed in the C:\Program Files\Gromacs file * Variable Environment path was modified to specify the way of the bin directory (C:\Program Files\Gromacs\bin) * A new variable Environment was created, called GMXLIB showing the way of the forcefields Gromacs (C:\Program Field\Gromacs\share\top) * In the .mdp file, cpp was defined as C:\Program Files\bin\cpp (before it was /lib/cpp) * cpp.exe really exists in this directory and have a size of 87 Ko * My computer is an IBM, Windows Xp SP2, Intel Pentium M 1.73 GHz, 504 Mo of RAM Thank you very munch for your help ! Philippe REYMOND --------------------------------------- Université Paris Sud Faculté des Sciences d'Orsay [EMAIL PROTECTED] 01.69.07.01.87 06.18.03.36.02 ---------------------------------------gmx-users@gromacs.org
Dear Gromacs Users,
Philippe REYMOND
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étudiant en M1 ISFB
[EMAIL PROTECTED]
01.69.07.01.87
06.18.03.36.02
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