On 4/3/20 11:16 PM, Maryam Sadeghi wrote:
Hi Salman,
Tnx for the info, I actually want to do the cold-compression on my
crystalline structure. So basically I need to both compress and expand the
a and b parameters of the unit cell (the c parameter is already
optimized)... so it's not just
Dear Users,
I have two queries
1. I have tried using the select command to Calculate probability of
presence of water around a residues by creating an a group in my index
analyze.ndx contains a group named ser76 which has the atom position near
which i want to find this water (say atom 1313)
Hello Herbert,
Not related to your question, but be careful if you are going to use
CHARMM36 force field for DNA, as a recent study (
https://pubs.acs.org/doi/10.1021/acs.jpcb.9b09106) shows that this ff does
not preserve DNA stability at a longer time scale, in case you are going to
do so.
Dear GMX team,
The GROMACS license allows one to use the codes inside a proprietary
software? Basically, building a GUI and selling it for a higher price?
--
Regards,
Nikhil Maroli
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Den 2020-04-04 kl. 16:18, skrev Nikhil Maroli:
Dear GMX team,
The GROMACS license allows one to use the codes inside a proprietary
software? Basically, building a GUI and selling it for a higher price?
Yes. As long as modifications to gromacs are available under the LGPL
license as well.
--
Dear gmx users,
Recently I've been trying to install GROMACS 2020.1. However, I encounter a
compilation error while using the make command. The error is as follows:
*/usr/bin/ld: cannot find /lib/libpthread.so.0/usr/bin/ld: cannot find
/usr/lib/libpthread_nonshared.acollect2: error: ld
On 4/4/20 5:07 PM, Maryam Sadeghi wrote:
Hi Justin,
I actually want to scale the box (both moving the chains apart and close to
each other by changing the a and b parameters of the cell). I don't want to
run any dynamics at this point as I have already done quantum mechanics
minimization on
Hi Justin,
I actually want to scale the box (both moving the chains apart and close to
each other by changing the a and b parameters of the cell). I don't want to
run any dynamics at this point as I have already done quantum mechanics
minimization on this structure. When I use the editconf command
Hi,
I've had problems in the past with syntax requirements for
CMAKE_PREFIX_PATH. Try putting the path in quotes and separating with a
semicolon instead of a colon.
Kevin
On Sat, Apr 4, 2020 at 1:40 PM Wei-Tse Hsu wrote:
> *Message sent from a system outside of UConn.*
>
>
> Dear gmx users,
>
