Dear all,
I am running a simple test case with a lipid bilayer (DMPC), water, and
ions (150mM KCL) under the influence of a constant electric field ( 300mV,
500mV, and 700mV). *I expected positive and negative ions to separate in
the presence of an external electric field*. However, I am not obser
On 2/7/20 8:38 AM, i.i...@bioc.uzh.ch wrote:
Dear gmx users,
I am trying to simulate a complex consisting of DNA and a protein. One chain is methylated at C. The methylated
cytosine is included in the newest Charmm36 forcefield as D5MC, yet somehow when I do "gmx pdb2gmx" Gromacs
does no
Hi,
On Mon, 10 Feb 2020 at 04:34, Mohammad Madani
wrote:
> Dear Mark
> Thank you for your reply.
> Could you please say me Whether using 47 nodes and each node has 48 cores
> for 376 replicas is good or not?
> In fact 6 core per replicas and all cores that use for each replica is in
> the one no
Hi all
Is anyone familiar with Gromacs analysis of MARTINI modeled lipid bilayer
systems.
--
*Best Regards*
Shakkira E
PhD student INSPIRE Scholar
Department of Chemistry
sdmdlab.xyz
IIT Patna
Bihta
Patna 801106
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Dear GMX users,
I would like to discuss about the viscosity calculation of gromacs. From
the references, I found two different ways to find viscosity of solution
such as gmx tcaf and gmx energy methods.
I performed 1 ns simulation and saved the data every 10 fs. Then, I
extracted the viscosity usi
Dear all,
I got the problem fixed already.
I found the corresponding source code in tpi.cpp saying
'''
.
if (a_tp1 - a_tp0 > 1 &&
(inputrec->rlist < inputrec->rcoulomb ||
inputrec->rlist < inputrec->rvdw))
{
gmx_fatal(FARGS, "Can not do TPI for multi-atom m
