Hi, All, I would like to thank Carsten Kutzner, Erik Lindahl, and David van der Spoel for their advise with my previous problem with not getting any data with mdrun. It turned out to be due to the fourier spacing and the PME order. In addition, David van der Spoel's suggestion of using a water shell was quite useful for troubleshooting.
I have a new problem: When pressure coupling is used with mdrun, I get the following error: Step 209 Warning: pressure scaling more than 1%, mu: 1.02233 1.02233 1.02233 I tried lengthening the tau_p to 4, but it didn't help as recommended for a similar problem in the mail archives. Details of the problem can be found here: http://cetus.mchem.washington.edu/pub/supercomputer/Pressure%20causes%20errors.html Best wishes, Art University of Washington _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
