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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
