Jack Shultz wrote:
this issue was resolved by using the non-standard spce.itp provided by
acpypi. But I have a little problem still running in double precision
Run this script up to the point of minimization and it works.
grompp -f em.mdp -c Complex_b4em.pdb -p Complex.top -o em.tpr
mdrun -v
this issue was resolved by using the non-standard spce.itp provided by
acpypi. But I have a little problem still running in double precision
Run this script up to the point of minimization and it works.
grompp -f em.mdp -c Complex_b4em.pdb -p Complex.top -o em.tpr
mdrun -v -deffnm em
however.
Jack Shultz wrote:
We have a workflow going, and I switched to double precision because
of the LINCS issues. I got this error now with grompp. I don't think
anything else is different other than double precision, but I included
the logs for this.
---
We have a workflow going, and I switched to double precision because
of the LINCS issues. I got this error now with grompp. I don't think
anything else is different other than double precision, but I included
the logs for this.
---
Program grompp
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