Re: [gmx-users] Anyone use FMA (Functional Mode Analysis) ?

Thank you. I have just received the response from Dr. Jochen Hub and solved this problem.Qing At 2017-05-14 22:42:30, "Qing Lv" wrote: >Hi Colleagues, > >I am trying to compile FMA (Functional Mode Analysis), developed by Dr. Jochen >Hub. However, I met difficulties in

[gmx-users] Anyone use FMA (Functional Mode Analysis) ?

Hi Colleagues, I am trying to compile FMA (Functional Mode Analysis), developed by Dr. Jochen Hub. However, I met difficulties in the installation. According to the instructions, I installed Gromacs 4.0.5 (also tried 4.0.7) and the related libraries (libf2c, lapack, mpich, etc). Firstly, cmake

[gmx-users] Graphene modeling

Hi GROMACS users,   I want to model a graphene sheet. I used the instruction stated in link http://www.gromacs.org/Documentation/How-tos/Carbon_Nanotube. I put the cnt_oplsaa.ff folder in the directory where I want to run the rest of the work. Also, I rename the residues of the graphene to

Re: [gmx-users] ligand moving out during umbrella sampling

On Thu, May 11, 2017 at 9:03 PM, Justin Lemkul wrote: > > > On 5/11/17 9:21 AM, abhisek Mondal wrote: > >> On Thu, May 11, 2017 at 11:02 AM, abhisek Mondal >> wrote: >> >> Hi, >>> >>> Thank you for the explanation. It really cleared some concepts. But