[gmx-users] Essential dynamics
ckutzne at gwdg.de
Tue Jun 26 15:41:33 CEST 2018
> On 26. Jun 2018, at 15:21, Shreyas Kaptan <shreyaskaptan at gmail.com> wrote:
> Dear All,
> I have a question regarding the make_edi tool. I used it some time back to
> restrain my structures to a particular projection value of an eigen vector
> with the -restrain keyword. However, I seem to have forgotten how to set
> the value of the projection in the .edi file. Does anyone here know how to
> set it correctly?
Yes, you can put it directly in the .edi file.
You can add the restraint center as the third value (a signed float is accepted)
on the 2nd line after the "GROUP 7" heading. Group 7 is the one used for
harmonic restraining if you use make_edi -harmonic -flood 1 -restrain
For instance, the following potential is centered about "-7.0 nm”:
# NUMBER OF EIGENVECTORS + COMPONENTS GROUP 7
1 1 -7.0
> Thanks in advance!
> Shreyas Sanjay Kaptan
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
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