Re: [gmx-users] Simulated Annealing Protocol...

bipin singh wrote: Hello users, I have also got a doubt regarding SA. My doubt is, whether it is correct to do SA in NVT? I mean increasing the temperature to desired temperature during SA (with position restraints) with no pressure coupling. Afterwards NPT(with position restraints) then final

Re: [gmx-users] Simulated Annealing Protocol...

Hello users, I have also got a doubt regarding SA. My doubt is, whether it is correct to do SA in NVT? I mean increasing the temperature to desired temperature during SA (with position restraints) with no pressure coupling. Afterwards NPT(with position restraints) then final production run in NPT

Re: [gmx-users] Simulated Annealing Protocol...

rama david wrote: Hi Gromacs Specialist, Thank you Justin For your reply. I run one Simulated Annealing) MD after your reply. My aim is to find protein conformation and study protein self assembly study .. the protocol I follow is as.. 1. Upto energy minimisation I followed th

[gmx-users] Simulated Annealing Protocol...

Hi Gromacs Specialist, Thank you Justin For your reply. I run one Simulated Annealing) MD after your reply. My aim is to find protein conformation and study protein self assembly study .. the protocol I follow is as.. 1. Upto energy minimisation I followed the general way 2. I di

Re: [gmx-users] Simulated Annealing Protocol...

rama david wrote: Dear Gromacs Specialists, I am very novice to Molecular Simulation study. I am using GROMACS 4.5.4 version . I completed some GROMACS tutorials , I not found any tutorial on Simulated Annealing.. If Any one know the link please give me it.. I make my protoco

[gmx-users] Simulated Annealing Protocol...

Dear Gromacs Specialists, I am very novice to Molecular Simulation study. I am using GROMACS 4.5.4 version . I completed some GROMACS tutorials , I not found any tutorial on Simulated Annealing.. If Any one know the link please give me it.. I make my protocol to work on simulated