hi, all
Finally figured out that it was because all numbers in the cmap.itp
file must be separated by only one space,otherwise the program will
read in a "zero". I would suggest this to be fixed in the release
version.
have a nice day.
dawei
On Tue, Jun 29, 2010 at 9:05 AM, Da-Wei Li wrote:
>
It is because I want to apply cmap to my own stuff. I can define my
own 2D grid potential and apply to two sequential dihedral angles by
add one line in the topol file. However, the testing result is really
unexpected.
dawei
On Tue, Jun 29, 2010 at 8:53 AM, Per Larsson wrote:
> Hi,
>
> I do not
Hi,
I do not fully understand what you are trying to do, but currently CMAP is only
available for the standard amino acid residues present in the rtp-file for the
Charmm-forcefield, and the values for the grid are specified in the
cmap.itp-file.
Do you use something else?
/Per
29 jun 2010 kl.
HI, David,
thanks for your advise. I remove the bond angle force and get same
result. It is really strange. If I set +5 on all the 24*24 grid, I
just get a inverted distribution and if I set 0 on all grid, I will
get a uniformed distribution. It is like that 27 regions are force to
have zero cmap
On 2010-06-29 03.48, Da-Wei Li wrote:
Hi, all
I recently download the git version and test the CMAP. However, very
strange result I get. I want to use CMAP support in my own
coarse-grained force field.
Basically, I construct a ALA-ALA-ALA system and turn off all energy
terms except bond length,
> Hi, all
>
> I recently download the git version and test the CMAP. However, very
> strange result I get. I want to use CMAP support in my own
> coarse-grained force field.
>
> Basically, I construct a ALA-ALA-ALA system and turn off all energy
> terms except bond length, bond angle and CMAP to do
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