subject:"\[gmx\-users\] steered pulling code on ligand\-receptor complex"

Re: [gmx-users] steered pulling code on ligand-receptor complex

2012-10-31 Thread Jianguo Li

- Original Message - From: 范聪 fanc...@nenu.edu.cn To: gmx-users@gromacs.org Cc: Sent: Tuesday, 30 October 2012, 20:04 Subject: [gmx-users] steered pulling code on ligand-receptor complex Hello, everyone! I'm a new user in gromacs, and now I have to perform a steered pulling code

Re: Re: [gmx-users] steered pulling code on ligand-receptor complex

2012-10-31 Thread 范聪

Thank you so much! -原始邮件- 发件人: Jianguo Li ljg...@yahoo.com.sg 发送时间: 2012年10月31日星期三收件人: Discussion list for GROMACS users gmx-users@gromacs.org 抄送: 主题: Re: [gmx-users] steered pulling code on ligand-receptor complex If you position restraint the receptor or only use several

[gmx-users] steered pulling code on ligand-receptor complex

2012-10-30 Thread 范聪

Hello, everyone! I'm a new user in gromacs, and now I have to perform a steered pulling code on a ligand-receptor complex. The ligand is to be pulled away from the binding site of the receptor, and umbrella sampling will be used to gain the PMF (potential mean force) curve. Then binding