2013/11/18 郭志成 <[email protected]>: > Hi: > When I am running the ibi procedure , I get the following error message: > A coordinate in file conf.gro does not contain a '.' > Additionally, I check the coordinate file of confout.gro in step_001. It > showed that 'nan' symbol appeared in confout.gro. Just like: > 856 > 1RDX RDX 1 nan nan -nan nan nan -nan > 2RDX RDX 2 nan nan -nan nan nan -nan > 3RDX RDX 3 nan nan -nan nan nan -nan > 4RDX RDX 4 nan nan -nan nan nan -nan > 5RDX RDX 5 nan nan -nan nan nan -nan > 6RDX RDX 6 nan nan -nan nan nan -nan > 7RDX RDX 7 nan nan -nan nan nan -nan > What is wrong with this? How can I fix it? I am very appreciating for > anyone's help. That usually means your system is not setup correctly, check your topology again. Sometimes it helps to watch the simulation using VMD to see what happens.
And, as Chandan said, please post more information like the end of the inverse.log file and your topol.top! Cheers, Christoph > Best Wishes! > Zhicheng Guo > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/groups/opt_out. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
