[gmx-users] more than one protonation per residue with pdb2gmx

[reisingere at rostlab.informatik.tu-muenchen.de]

Hi Justin,
thank you for your mail.
Sorry that I didn't first check than help.
Eva

>
>
> On 7/11/12 10:24 AM, reisingere at rostlab.informatik.tu-muenchen.de wrote:
>> Hi everybody,
>>
>> I wanted to ask if there is a possibility to tell pdb2gmx which residues
>> I
>> want to be protonated or not.
>> So that I can for example say HIS at position 29 shell be protonated
>> twice.
>>
>> I need this for further electrostatic analysis.
>>
>
> Please read pdb2gmx -h.  There are tons of available options to control
> protonation of any and all titratable residues.
>
> -Justin
>
> --
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
>
>
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