[gmx-users] Re: surface tension-crash at step 0

[Dr. Vitaly Chaban]

> My problem is NVT crashes at step 0 and no energies or any other output
> file is written...
>
>
>
What about visualizing your interface?








> On 5 April 2013 10:25, Dr. Vitaly Chaban <vvchaban at gmail.com> wrote:
>
>> > Hi all,
>> >
>> > I have problem ruunning NVT with Z direction extended to get surface
>> > tension of a polymer packed in a cell. I tried the same procedure for an
>> > alkane and NVT works well however for the polymer the run crashes at the
>> > very first step..
>> >
>> > Doe anyone have clue what wrong could be? Many thanks.
>> >
>> > starting mdrun 'Polymer'
>> > 10000000 steps,  10000.0 ps.
>> > step 0
>> > [node6:14338] *** Process received signal ***
>> >
>>
>>
>>
>>  Hmmm. Is it not easier to get surface tension from bulk simulation??
>>
>> On your error, I believe you broke some bond when extending your box in Z
>> direction. Check energies at step 0 to be completely sure.
>>
>> Dr. Vitaly Chaban
>> --
>> gmx-users mailing list    gmx-users at gromacs.org
>> 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 gmx-users-request at gromacs.org.
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>
>