On 8/12/15 4:51 PM, Nash, Anthony wrote:
Thanks for clearing that up Justin, I’ve adjusted accordingly. All but one
error remains:
Pull group 1 'ZINC' has 1 atoms
Pull group 2 'CARBONYL' has 1 atoms
---
Program grompp, VERSION 5.0.5
Source
Thanks for clearing that up Justin, I’ve adjusted accordingly. All but one
error remains:
Pull group 1 'ZINC' has 1 atoms
Pull group 2 'CARBONYL' has 1 atoms
---
Program grompp, VERSION 5.0.5
Source code file:
/home/columbus/chem_software/GROM
On 8/12/15 3:20 PM, Nash, Anthony wrote:
Hi Mark,
Thanks for the reply.
Comparing the documentation between manual-4.5.6 (what I had previously
been using) and manual-5.0.4:
4.5.6 has reference to pull_group0 as reference group, and in 5.0.4 there
is no explicit mention (that I can see) to a
Hi Mark,
Thanks for the reply.
Comparing the documentation between manual-4.5.6 (what I had previously
been using) and manual-5.0.4:
4.5.6 has reference to pull_group0 as reference group, and in 5.0.4 there
is no explicit mention (that I can see) to a reference group but there is
one for the pul
Hi,
On Wed, Aug 12, 2015 at 6:20 PM Nash, Anthony wrote:
> Dear all,
>
> This is the first time I¹ve ran pull code (for umbrella sampling) since
> the change from Gromacs 4 to gromancs 5. I¹ve noticed some difference in
> the .mdp key-value parameters. Could I have a sanity check on the values
>
Dear all,
This is the first time I¹ve ran pull code (for umbrella sampling) since
the change from Gromacs 4 to gromancs 5. I¹ve noticed some difference in
the .mdp key-value parameters. Could I have a sanity check on the values
below. Also, given that I want a harmonic potential between the two
gr
