Re: [gmx-users] error in umbralla sampling step 6

2013-10-27 Thread Justin Lemkul
On 10/27/13 11:23 AM, sunyeping wrote: Yeping Sun Institute of Microbiology, Chinese Academy of Sciences -- 发件人：Justin Lemkul 发送时间：2013年10月27日(星期日) 20:27 收件人：gromacs 主　题：Re: 答复: [gmx-users] error in umbralla sampling step 6

[gmx-users] error in umbralla sampling step 6

2013-10-27 Thread sunyeping
Yeping Sun Institute of Microbiology, Chinese Academy of Sciences -- 发件人：Justin Lemkul 发送时间：2013年10月27日(星期日) 20:27 收件人：gromacs 主　题：Re: 答复: [gmx-users] error in umbralla sampling step 6 Please keep the discussion on the list. On

Re: 答复: [gmx-users] error in umbralla sampling step 6

2013-10-27 Thread Justin Lemkul
Please keep the discussion on the list. On 10/27/13 5:09 AM, sunyeping wrote: Dear professor Lemkul, For warning 1: I use the npt_umbrella.mdp file you provided in step 6 in the umbralla sampling tutorial. You told us to start by running a brief NPT equilibration in each window using this mdp

Re: [gmx-users] error in umbralla sampling step 6

2013-10-26 Thread Justin Lemkul
On 10/26/13 10:45 AM, sunyeping wrote: Dear gromacs user, I am doing umbralla sampling on a protein-ligand system following the gromacs umbralla sampling turial. It seems that the first five steps go well, and I select 23 gro files as the starting configurations of adjacent umbrella sampling

[gmx-users] error in umbralla sampling step 6

2013-10-26 Thread sunyeping
Dear gromacs user, I am doing umbralla sampling on a protein-ligand system following the gromacs umbralla sampling turial. It seems that the first five steps go well, and I select 23 gro files as the starting configurations of adjacent umbrella sampling windows. However when I use grompp to gene