[gmx-users] Help for running gromacs

priyanka panwar priyankapanwar20 at gmail.com
Mon May 3 13:45:25 CEST 2010


Hi,
Thanks for help.
-Command line was:
Number of (3-Atomic) solvent molecules:4256
Replacing solvent molecule 499 (atom 2784) with Na
-Group selected was: 12 (SOL)
-Gromacs version I am using is 3.3.1

On Mon, May 3, 2010 at 4:31 PM, Krzysztof Mlynarczyk
<mitomaster at gmail.com>wrote:

> Please post more details including the following:
>
>    - What is the exact command line?
>    - What group do you select as a "continuous solvent"? I know it might
>    sound weird to ask this but what I learned while teaching students is that
>    these questions really should be asked when there are problems.
>    - Which version of Gromacs are you using?
>
>
> 2010/5/3 priyanka panwar <priyankapanwar20 at gmail.com>
>
>> I am  using Gromacs for Simulation of Insulin.I have generated most of the
>> files but unable to generate the ions.pdb file.The system is becoming idle
>> after the Selection command. A line on the command prompt appears as
>> "replacing solvent molecule with Na" and remains as such for many hours. Is
>> this step really takes too much time or I am doing something wrong.
>> Thanks
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>
>
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