Thank you Justin.
I tried to define a reference group having the desired orientation and use
-fit. But the box rotates as well. I need to keep the box as it is and just
rotate the solute. Using -fit prompts me to choose the group for least
squares fit and the output, only. When I use -princ in
Dear all,
This is the error I get while executing the grompp command
" Program grompp, VERSION 4.5.6
Source code file: topio.c, line: 582
Fatal error:
Syntax error - File tris.itp, line 19
Last line read:
' #error CORRECT VERSION OF FORCE FIELD [TPPREV_jun16] WAS NOT "
I gave the command
On 12/1/18 10:13 PM, yong zhou wrote:
Dear all,
I have compiled the plumed+gromacs with the following options
CC=/usr/lib64/openmpi3/bin/mpicc FC=/usr/lib64/openmpi3/bin/mpif90
F77=/usr/lib64/openmpi3/bin/mpif90 CXX=/usr/lib64/openmpi3/bin/mpicxx
CMAKE_PREFIX_PATH=//usr/lib64/openmpi3/
On 12/2/18 11:22 AM, Ali Khodayari wrote:
Dear all,
I am trying to re-center and re-orient an md resulted solute in a box. Yet,
I need the box to hold its position and I only need a group of atoms to
align along z-direction. Trjconv centers the group in the box but the
desired sub-group
On 12/1/18 8:11 AM, Soham Sarkar wrote:
Dear all,
This is the error I get while executing the grompp command
" Program grompp, VERSION 4.5.6
Source code file: topio.c, line: 582
Fatal error:
Syntax error - File tris.itp, line 19
Last line read:
' #error CORRECT VERSION OF FORCE FIELD
Dear all,
I am trying to re-center and re-orient an md resulted solute in a box. Yet,
I need the box to hold its position and I only need a group of atoms to
align along z-direction. Trjconv centers the group in the box but the
desired sub-group has a slight inclination which is needed to be
