Re: [gmx-users] Fw: energy minimization problem

On 11/4/13 8:55 AM, kiana moghaddam wrote: Dear Justin It is obvious that emtol value can not be zero or negative. but you wrote in your email " For more sensitive calculations like free energy simulations and normal modes, you will want to minimize much more thoroughly (for NM, emtol < 1) and

Re: [gmx-users] Fw: energy minimization problem

Dear Justin It is obvious that emtol value can not be zero or negative. but you wrote in  your email " For more sensitive calculations like free energy simulations and normal modes, you will want to minimize much more thoroughly (for NM, emtol < 1) and in double precision". what did you mean by

Re: [gmx-users] Fw: energy minimization problem

On 11/4/13 3:29 AM, kiana moghaddam wrote: Dear Justin Further to your previous email, I want to calculate free energy for DNA-ligand interaction. According to your answer, for more sensitive calculations like free energy simulations and normal modes, emtol should be lower than 1. As I unde