Re: [gmx-users] Concatenate .edr file

2007-10-20 Thread Mark Abraham
Qi Yan wrote: > Does anybody really know how to concatenate .edr file, since "trjcat" > concatenates only trajectory files. Manual section 7.4 Mark ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Pl

Re: [gmx-users] Pull code with runtype start

2007-10-20 Thread dtmirij
Mark, I just checked and it seems I was consulting a manual for an older version than 3.3.1! I guess it was taken out in 3.3.1 Sorry for not being more careful. Thank you. -Dina On 10/20/07 4:16 PM, "Mark Abraham" <[EMAIL PROTECTED]> wrote: > dtmirij wrote: >> I searched the on line document for

Re: [gmx-users] Pull code with runtype start

2007-10-20 Thread Mark Abraham
dtmirij wrote: I searched the on line document for runtype and got nothing. But in the Manual in chapter 6 there is an overveiw of the pull code options and one of the options listed is the "starting structures" and it says the keyword for runtype to use for this is "start". http://www.gromac

Re: [gmx-users] Concatenate .edr file

2007-10-20 Thread Marcelo Fabricio Masman
Use eneconv program Marcelo On 10/20/07, Qi Yan <[EMAIL PROTECTED]> wrote: > > Does anybody really know how to concatenate .edr file, since "trjcat" > concatenates only trajectory files. > > ___ > gmx-users mailing listgmx-users@gromacs.org > http:

[gmx-users] Concatenate .edr file

2007-10-20 Thread Qi Yan
Does anybody really know how to concatenate .edr file, since "trjcat" concatenates only trajectory files. ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs

Re: [gmx-users] Pull code with runtype start

2007-10-20 Thread dtmirij
I searched the on line document for runtype and got nothing. But in the Manual in chapter 6 there is an overveiw of the pull code options and one of the options listed is the "starting structures" and it says the keyword for runtype to use for this is "start". On 10/19/07 6:55 PM, "Mark Abraham

[gmx-users] Postdoc position available (virtual reality, interactive simulations)

2007-10-20 Thread Marc Baaden
Hi, following Erik Lindahl's suggestion to send more postdoc offers to this list, I couldn't resist. Although it is not clearly stated, the position below will also include some work on MD, and Gromacs in particular, so I thought it might be relevant to this list and audience. Cheers, Marc Baade

Re: [gmx-users] 1 out of 14 complex tests FAILED in GROMACS 3.3.1 installation dec+water

2007-10-20 Thread David van der Spoel
himanshu khandelia wrote: Hi, I used the test set for 3.3.2 on my 3.3.1 installation, and only one of the 14 tests failed. The log files and .out files from the pertinent failed test are attached. I am guessing that this test would run well only on 3.3.2 ? please read the wiki page on the t