[gmx-users] Invitation to connect on LinkedIn

LinkedIn Zhao Lifeng requested to add you as a connection on LinkedIn: -- Chinmay, I'd like to add you to my professional network on LinkedIn. - Zhao Accept invitation from Zhao Lifeng http://www.linkedin.com/e/-85v1n9-gpeor

[gmx-users] Re: Re: Alchemistry free energy simulations of molecules with different atom numbers

> > On Wed, Nov 19, 2008 at 2:14 PM, Zhao Lifeng <[EMAIL PROTECTED]> wrote: > > > > > Dear all, > > > > I encountered a problem in alchemistry free energy calculations: > > > > In my simulations a group (A) is to be changed to (B) in a molecule,

[gmx-users] Alchemistry free energy simulations of molecules with different atom numbers

Dear all, I encountered a problem in alchemistry free energy calculations: In my simulations a group (A) is to be changed to (B) in a molecule, while the atom numbers n(A) is not equal to n(B). A scheme is to include both A and B in the same topology file and switch on/off the B/A charges and vdw

[gmx-users] About calculations of viscosity

Dear gmx-users,   I’m a new GMX user. I notice from either the user-manual or the references (Palmer, PRE 49 359, & B. Hess, JCP 116, 209, etc.) that there seem to be at least 3 methods available in Gromacs: Einstein relation, TCAF and periodic perturbation method. But I’m not very