[gmx-users] Re: Steered Molecular Dynamics (SMD) in Gromcas-4.0.5(toby10222...@sina.com)

Dear all: These days, I am trying to pull a slab of griphene moving along the Z direction at a constant speed. The slab of griphene contains 700 atoms. After several times of  E-mail communication with the Gromacs users, the simulation can run. However, the run didn't produce the results which I

Re: [gmx-users] Re: Steered Molecular Dynamics (SMD) in Gromcas-4.0.5(toby10222...@sina.com)

toby10222...@sina.com wrote: Hi Carsten: Thank you for your answers. I don't know whether I am right to reply to gmx-users@gromacs.org . If I am wrong, please tell me. Yes, keep all discussions on the list for archival purposes (plus, other users can weigh

[gmx-users] Re: Steered Molecular Dynamics (SMD) in Gromcas-4.0.5(toby10222...@sina.com)

Hi Carsten: Thank you for your answers. I don't know whether I am right to reply to gmx-us...@gromacs.org. If I am wrong, please tell me. As in my last letter, I said I was not able to set "pull_weights1" correctly. I have red the mannual, but I don't understand what it tells. I'll do with your