[gmx-users] Hello

[Nirmal Prasad]

Dear Gromacs users...

I am new to gromacs...

I have not understood this

"

In your shell configuration file (e.g. .bashrc for bash or .cshrc/.tcshrcfor
tcsh) you should use a command analogous to:

source /usr/local/gromacs/bin/GMXRC

near the end of that file.
"
can any one please tell me what is this..

nirmal

On Mon, Jan 9, 2012 at 1:48 PM, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:

> On 9/01/2012 6:54 PM, Nirmal Prasad wrote:
>
>> Dear Mark,
>>
>> Thanks for responding.
>>
>> I am new to Gromacs.
>>
>> I am working on Cytochrome P 450 proteins, these proteins contain HEME
>> group.
>>
>> For MD run should I prepare separate protein and HEME group topologies
>> and reconstruct protein-HEME complex.  Is this procedure is correct or
>> not.
>>
>
> A [moleculetype] cannot have covalent bonds with atoms outside itself. So
> whether your HEME group bonds covalently determines what can be found in a
> [moleculetype].
>
> Mark
>
>
>
>> nirmal
>>
>>
>>
>> On 1/9/12, Mark Abraham<Mark.Abraham at anu.edu.**au<Mark.Abraham at anu.edu.au>>
>>  wrote:
>>
>>> On 9/01/2012 6:42 PM, Nirmal Prasad wrote:
>>>
>>>> Hello,
>>>>
>>>> I am working on Heme containing proteins, is it necessary to treat
>>>> Heme group as Ligand.
>>>>
>>> What do you mean by "treating as a ligand"?
>>>
>>> Mark
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