On 23/09/17 16:58, Du, Yu wrote:
Dear GMX users,
After several tests, I found that Verlet (2016.3 version) still don't support
the vwdtype=user with tabulated potentials:
ERROR 1 [file md.mdp]:
With Verlet lists only cut-off and PME LJ interactions are supported
So with Verlet on, are ther
Box size fluctuations during NPT are normal, while their degree may or
may not be. In any case, your questions at the moment aren't about
Gromacs. They suggest that you need to get a better idea on what
barostats are, what they do, how they work, etc, etc.
Alex
On 9/24/2017 10:46 PM, Dilip H
Hello,
I have ran an NPT simulation followed by NPT Production MD for different
concentrations, and after that, if i check the final .gro files of npt.gro
and nptmd.gro (the production md .gro file), the box length of nptmd.gro
is still fluctuating, for some concentrations the nptmd.gro box length
Dear GMX users,
Hope you can see this email.
Thanks for your help.
Yu
> -Original Messages-
> From: "Du, Yu"
> Sent Time: 2017-09-23 22:58:29 (Saturday)
> To: gromacs.org_gmx-users@maillist.sys.kth.se
> Cc: d...@sioc.ac.cn
> Subject: Re: [gmx-users] Is amber ff compatible with user-s
Hi,
As I understand this is a commond problem, but perhaps somebody has found a
novel solutions,
I have a pdb, and a full set of forcefields, but in charmm format (rtf
files) as well as the corrseponding paramterer files (prm files) and the
pdb and psf files,
does anybody know of an easy way to gen
Thanks Prof. David. Sent using Zoho Mail On Sat, 23 Sep 2017
19:00:04 +0530 David van der Spoel wrote On 22/09/17
11:45, atb files wrote: > > > > > Hi
all,Where can I get gromos87 parameter file, with all atom types and
Thanks James :)Sent using Zoho Mail On Wed, 06 Sep 2017
18:20:03 +0530 Wes Barnett wrote On Mon, Sep 4,
2017 at 2:17 AM, atb files wrote: > > Hi Experts,How can
we calculate hydrogen bonds as a function of distance > from the Bilayer
centre.ThanksYogi
