Re: [gmx-users] adjust charge

2013-04-21 Thread Justin Lemkul
On 4/21/13 1:43 PM, Arunima Shilpi wrote: Dear Sir I have query as what criteria do you follow to adjust the charges of ligand atoms in topology file (drg.itp) as you have shown in example for jz4 Assuming you are referring to my tutorial, the functional groups in the JZ4 ligand are all de

[gmx-users] adjust charge

2013-04-21 Thread Arunima Shilpi
Dear Sir I have query as what criteria do you follow to adjust the charges of ligand atoms in topology file (drg.itp) as you have shown in example for jz4 looking for your reply -- Thanking You with Regards. Arunima Shilpi Ph. D Research Scholar(Cancer & Epigenetics) Department of Life Scien