Re: [gmx-users] Re: EDO and TRS ligand

2011-04-14 Thread Mark Abraham
On 14/04/2011 7:06 PM, Tsjerk Wassenaar wrote: I am using the wavefunction spartan 8 program to calculate charges. revised_EDO.itp ... [ moleculetype ] ; Name nrexcl EDO 3 [ atoms ] ; nr type resnr resid atom cgnr charge mass 1OA 1 EDO OAB 1 -0

[gmx-users] Re: EDO and TRS ligand

2011-04-14 Thread Tsjerk Wassenaar
Ahmet, Please refrain from sending personal e-mails, unless you're invited to do so. > I am working on the EDO and TRS ligands for 2/3 weeks.But I dont solved it. > Please help me. This is what supervisors are for. I assume you have one. > I am using the wavefunction spartan 8 program to calcul