Dear Mark,
Thank you for your suggestion. That was true. I solved the problem.
Best,
On Fri, Dec 6, 2019 at 3:39 AM Mark Abraham
wrote:
> Hi,
>
> If, for example, you inserted 465 polymer molecules each with charge -.001
> then the most appropriate path forward is to make the total charge of
Hi,
If, for example, you inserted 465 polymer molecules each with charge -.001
then the most appropriate path forward is to make the total charge of each
molecule be neutral. But we don't know enough about what you're doing yet.
Mark
On Thu, 5 Dec 2019 at 23:34, SAKO MIRZAIE wrote:
> Dear
Dear Justin,
Thank you for your answer. when I use just one chain of polymer with the
protein, the charge is an integer but when I employ "insert molecules" to
add more than one polymer chain, the charge will not be an integer. I am
wondering what's the problem?
Best regards
On Tue, Dec 3, 2019
On 12/3/19 3:59 PM, SAKO MIRZAIE wrote:
Hi All,
I did some MD studies on a protein: polymer system. After running grompp,
it said, "the total charge is not an integer". the total charge is -0.00465.
Can I continue the MD by adding -maxwarn flag? or it will be a problem and
I will get
Hi All,
I did some MD studies on a protein: polymer system. After running grompp,
it said, "the total charge is not an integer". the total charge is -0.00465.
Can I continue the MD by adding -maxwarn flag? or it will be a problem and
I will get unrealistic results?
Best,
--
