[gmx-users] Invitation to connect on LinkedIn

LinkedIn ekalabya bissoyi requested to add you as a connection on LinkedIn: -- Chinmay, I'd like to add you to my professional network on LinkedIn. - ekalabya Accept invitation from ekalabya bissoyi http://www.linkedin.com/e/-85v1n

[gmx-users] will united-atom POPC forcefield mater in pH 4

Zhijun: This is a question for the gmx-users list, so I will address it there. Please keep this type of question on the users list. 1.Are hydrogen ion H+ probably bind to POPC's phosphate O atom when I randomly assign it? That sounds a lot like something that you can test. Na+ ions do not

Re: [gmx-users] REMD Error

Mark, I've check the *.tpr files for inconsistencies in steps and init_step and found that they are both the same. I'll file a bug report in redmine and I'll attach all the necessary information about the initial setup. Jose R Tusell On Fri, Sep 2, 2011 at 11:55 PM, Mark Abraham wrote: > On 3/

[gmx-users] position restraint

Dear Gromacs users: I am trying to extract the constraint energy imposed by position restraint. I extract the coordinate of the restraint atom and want to calculated directly by using the harmonic potential. The question is : Does the reference position come from the .gro file as the input in mdru

Re: [gmx-users] position restraint

On 4/09/2011 1:44 AM, Kun Huang wrote: Dear Gromacs users: I am trying to extract the constraint energy imposed by position restraint. I extract the coordinate of the restraint atom and want to calculated directly by using the harmonic potential. You can do this fairly easily with mdrun -rer