Hi gmx users,
Thanks Mark very much for all your suggestions, for your detailed explanation
and your patience with me. :-)
Actually, I am going to study the desorption free energy of molecule 1 from the
surface of molecule 2. So first I have to carry out the absorption of molecule
1 onto surfa
ything anyway, even if you calculate it with some other electrostatics
model.
Mark
[gmx-users] Re:problem with interaction energy calculated by g_energy
Qiong Zhang
Tue, 09 Mar 2010 01:17:02 -0800
Hi dear Mark,
Please ignor my last mail replied to you. I made some mistake there.
Yes, you are r
was a non-problem, for such an
interaction energy doesn't mean much of anything anyway, even if you
calculate it with some other electrostatics model.
Mark
[gmx-users] Re:problem with interaction energy calculated by g_energy
Qiong Zhang
Tue, 09 Mar 2010 01:17:02 -0800
Hi dear Mark,
group-wise. Go read up on PME if you
don't understand this.
Also last time I pointed out this was a non-problem, for such an
interaction energy doesn't mean much of anything anyway, even if you
calculate it with some other electrostatics model.
Mark
[gmx-users] Re:proble
?
Thank you very much!
Qiong
[gmx-users] Re:problem with interaction energy calculated byg_energy
Qiong Zhang
Tue, 09 Mar 2010 01:17:02 -0800
Hi dear Mark,
Please ignor my last mail replied to you. I made some mistake
Hi dear Mark,
Please ignor my last mail replied to you. I made some mistake there.
Yes, you are right that I am using PME. The cutoff for the real space and
reciprocal space is 1.2nm.
The molecules I am simulating are carbohydrates. And I am using Glycam06 Force
Field.
I tried ther
Hi dear Mark,
Thanks very much for your reply.
Yes, you are right that I am using PME.
The molecules I am simulating are carbohydrates. And I am using Glycam06 Force
Field.
The interaction energy I got previously is analyzed by directly using g_energy,
summing up Coul_SR and LJ_SR of two gr
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