[gmx-users] Freeze + NPT + constraints

[HANNIBAL LECTER]

Hi,

Sorry to bother you again regarding this. But I am not sure, as to why
freeze + constraints should not work during a NPT simulation?

The update algorithm as shown in the manual does not say anything that
would fundamentally prevent this. In fact, one can use freezegroups +
constraints in NVT. What prevents it from running in NPT?

I get the foll. error.

step 0
Step 1  Warning: pressure scaling more than 1%, mu: -2.7758e+23 -2.7758e+23
-2.7758e+23

Step 1  Warning: pressure scaling more than 1%, mu: -2.7758e+23 -2.7758e+23
-2.7758e+23

Step 1  Warning: pressure scaling more than 1%, mu: -2.7758e+23 -2.7758e+23
-2.7758e+23

Step 1  Warning: pressure scaling more than 1%, mu: -2.7758e+23 -2.7758e+23
-2.7758e+23

Step 1  Warning: pressure scaling more than 1%, mu: -2.7758e+23 -2.7758e+23
-2.7758e+23

Step 1  Warning: pressure scaling more than 1%, mu: -2.7758e+23 -2.7758e+23
-2.7758e+23

Step 1  Warning: pressure scaling more than 1%, mu: -2.7758e+23 -2.7758e+23
-2.7758e+23

Step 1  Warning: pressure scaling more than 1%, mu: -2.7758e+23 -2.7758e+23
-2.7758e+23
Warning: Triclinic box is too skewed.
Warning: Triclinic box is too skewed.
Warning: Triclinic box is too skewed.
...
...
...
Segmentation fault