Packmol might be useful to pack your molecules into a pdb for
leap/amber. Unless someone has published a guanidinium model, look into
tutorials on defining new molecules/residues.
Bill
On 10/12/17 2:58 AM, ATUL KUMAR wrote:
> Dear Amber Users,
> I want to make a simulation box of 6M GDM (guanidinium Chloride) simulation
> box around a protein? Can someone help me with it?
> Thank You
>
>
> *Atul Kuamr jaiswal*
> Research Scholar
> School of Computational and Integrative Sciences
> Centre for Computational Biology and Bioinformatics (CCBB)
> JNU,New Delhi
> India.
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Received on Thu Oct 12 2017 - 03:30:02 PDT
