On 30/11/2011 5:33 PM, Liu, Liang wrote:
While, is it needed to list all the possible interacting (two) atoms in the energygrp_table option? I have more than 3000 possible two-atom pairs, corresponding to more than 3000 table_*.xvg files.
Each atomtype probably doesn't need its own energy group. I'm busy and am going to stop making guesses based on incomplete descriptions of what you are trying to do and how you are doing it. :-)
Mark
On Wed, Nov 30, 2011 at 12:29 AM, Mark Abraham <[email protected] <mailto:[email protected]>> wrote:On 30/11/2011 5:25 PM, Liu, Liang wrote:The error shows as "An input file contains a line longer than 4095 characters, while the buffer passed to fgets2 has size 4095."No text table file needs a line this long. We still don't have information from you, but I expect you have a malformed file. MarkOn Wed, Nov 30, 2011 at 12:22 AM, Mark Abraham <[email protected] <mailto:[email protected]>> wrote: On 30/11/2011 5:09 PM, Liu, Liang wrote:Dear all, I am trying to use tabulated potentials in my simulation. However, there is a limit on energygrp_table and the grompp reports error.What error?The interaction happens between any two of atoms, and their might be more than 3000 possible couples. What should I do to remove the limit? Thanks.We don't know what limit you are observing. Mark -- gmx-users mailing list [email protected] <mailto:[email protected]> http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected] <mailto:[email protected]>. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists-- Best,Liang Liu-- gmx-users mailing list [email protected] <mailto:[email protected]> http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected] <mailto:[email protected]>. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- Best, Liang Liu
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