e to test with, so that we can improve the
> simplistic implementation! Please upload it if you can.
>
> Mark
>
> On Fri., 8 Mar. 2019, 19:24 Sean Marks, wrote:
>
> > Scratch that comment about sparseness. I am short on sleep, and for a
> > moment thought I was talking about
Scratch that comment about sparseness. I am short on sleep, and for a
moment thought I was talking about constraints, not electrostatics.
On Fri, Mar 8, 2019 at 1:12 PM Sean Marks wrote:
> I understand now, thank you for the prompt response. While the matrix
> would actually be quite
-water electrostatics while leaving other interactions unaffected? One
alternative I considered was manually scaling down the charges themselves,
but doing this causes the lattice to lose its form.
On Fri, Mar 8, 2019 at 12:28 PM Justin Lemkul wrote:
>
>
> On 3/8/19 11:04 AM, Sean Marks wrot
Hi, everyone,
I am running into an issue where grompp is using a tremendous amount of
memory and crashing, even though my system is not especially large (63976
atoms).
I am using GROMACS 2016.3.
My system consists of liquid water (7,930 molecules) next to a block of ice
(8,094 molecules). The
