[gmx-users] RE: grompp with cg

Rongliang Wu wurl04 at iccas.ac.cn
Thu Dec 15 11:14:07 CET 2005

Hello gmx-users,
         grompp does have something wierd, i sometimes can perform it fairly well, and  i sometimes get the same problem as  
         "ERROR: can not do Conjugate Gradients with constraints" while i have set none constraints to the EM mdp file.     i still haven't figured out what the problem is. i have installed gromacs in two machines(configuration the same but hardwares) and one of the machine often succeed(sometimes fail) to run cg EM, while the other never succeeded running cg EM. 
 are there any constraints to the cg EM except the none-constraint constraint ?  


Rongliang Wu
State Key Laboratory
of Polymer Physics and Chemistry
Center of Molecular Science
Institute of Chemistry
Chinese Academy of Sciences

          wurl04 at iccas.ac.cn

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