[gmx-users] Decane

[M.Naser]

Hi Erik,

Thanks for your reply. I was trying to get a decane box of 730kg/cm^3. I
started with dec50.gro file from the pakage. I took just one molecule from
the file and put the molecule in reletively bigger box that is 2 2 2 nm
using editconf to avoid bad contact. Then, using genbox I fill a box of 30
30 10 nm with the decane molecule. Then I run mdrun using pressure couple
to get the desired density. When I run with constraint after a few ps run,
it starts producing a lot of pdb files but when I run with no constrain it
woks perfectly well. By the way, I have  tried with both algorithm : SHAKE
and LINCS.

With regards,

Abu

> Hi,
>
> That's impossible to say without more information - please post the
> explicit error message!
>
> Cheers,
>
> Erik
>
> On Aug 29, 2005, at 5:40 PM, M.Naser wrote:
>
>> Hi All,
>>
>> I have been wondering why my simulation of decane crashing with all-
>> bond
>> constrain?
>>
>> Thanks in advance,
>>
>> Abu
>>
>>
>> __________________________________________________________________
>>
>> DISCLAIMER:
>>
>> This e-mail message is subject to http://www.hw.ac.uk/disclaim.htm
>> __________________________________________________________________
>>
>> _______________________________________________
>> gmx-users mailing list
>> gmx-users at 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 gmx-users-request at gromacs.org.
>>
>>
>
> _______________________________________________
> gmx-users mailing list
> gmx-users at 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 gmx-users-request at gromacs.org.
>



__________________________________________________________________

DISCLAIMER:

This e-mail message is subject to http://www.hw.ac.uk/disclaim.htm
__________________________________________________________________