[gmx-users] g_wham error in umbrella simulation

Dear all I am doing an umbrella simulation by using the pull code in Gromacs 4.6.5 to calculate the PMF. The pull parameters are the following: ;Pull code pull= constant_force pull_geometry = position pull_dim= N N Ypull_start = no pull_ngroups =

Re: [gmx-users] g_wham error in umbrella simulation

On 11/8/16 9:50 AM, diana p wrote: Dear all I am doing an umbrella simulation by using the pull code in Gromacs 4.6.5 to calculate the PMF. The pull parameters are the following: ;Pull code pull= constant_force pull_geometry = position pull_dim= N N

[gmx-users] g_wham error in umbrella simulation

Dear all I am doing an umbrella simulation by using the pull code in Gromacs 4.6.5 to calculate the PMF. The pull parameters are the following: ;Pull code pull= constant_force pull_geometry = position pull_dim= N N Ypull_start = no pull_ngroups =

Re: [gmx-users] g_wham error in umbrella simulation

Hi，高 发银行卡号给我，我还你钱，你结婚肯定要用钱吧 Sent from my Huawei Mobile Ming Tang m21.t...@qut.edu.au wrote: Dear all, I am doing an umbrella simulation, and come across the following error. Command line: g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal -b 2000 Found 27 tpr and 27 pull

Re: [gmx-users] g_wham error in umbrella simulation

2015 10:18 PM To: gmx-us...@gromacs.org Subject: Re: [gmx-users] g_wham error in umbrella simulation On 4/22/15 4:46 AM, Ming Tang wrote: Hi, Justin Thanks a lot. Dos2unix works. There is even no blank space in every line. The problem is that I downloaded those .dat files from the internet

Re: [gmx-users] g_wham error in umbrella simulation

simulation? Thank you. -Original Message- From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of Justin Lemkul Sent: Monday, 20 April 2015 10:17 PM To: gmx-us...@gromacs.org Subject: Re: [gmx-users] g_wham error

Re: [gmx-users] g_wham error in umbrella simulation

On 4/22/15 4:46 AM, Ming Tang wrote: Hi, Justin Thanks a lot. Dos2unix works. There is even no blank space in every line. The problem is that I downloaded those .dat files from the internet, which were created in windows system. But I got another problem. Following your umbrella sampling

Re: [gmx-users] g_wham error in umbrella simulation

On 4/19/15 9:53 PM, Ming Tang wrote: Dear all, I am doing an umbrella simulation, and come across the following error. Command line: g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal -b 2000 Found 27 tpr and 27 pull force files in tpr-files.dat and pullf-files.dat,

Re: [gmx-users] g_wham error in umbrella simulation

:01 PM To: gromacs.org_gmx-users@maillist.sys.kth.se Subject: [gmx-users] g_wham error in umbrella simulation Maybe some empty lines at the end of your .dat files. Dear all, I am doing an umbrella simulation, and come across the following error. Command line: g_wham -it tpr-files.dat -if pullf

[gmx-users] g_wham error in umbrella simulation

Maybe some empty lines at the end of your .dat files. Dear all, I am doing an umbrella simulation, and come across the following error. Command line: g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal -b 2000 Found 27 tpr and 27 pull force files in tpr-files.dat and

Re: [gmx-users] g_wham error in umbrella simulation

Dear Mr. Kortzak, I had same problems. There could be many reasons, but in my case, I had some uncompleted jobs. For instance, umbrella137 could be terminated abnormally but you can have tpr, log and xvg which are generated from uncompleted job. Why don’t you check the results? Regards

[gmx-users] g_wham error in umbrella simulation

Dear all, I am doing an umbrella simulation, and come across the following error. Command line: g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal -b 2000 Found 27 tpr and 27 pull force files in tpr-files.dat and pullf-files.dat, respectively Reading 13 tpr and pullf files