Hi,
I used a 60 angstrom water droplet to solvate my system.
I used the following for my solvent boundary potential:
sbound set xref 0.0 yref 0.0 zref 0.0 assign 1 sele ((resn TIP3 -
.and. type oh2)) end
and get the following error:
SELRPN> 29110 atoms have been selected out of 87393
***** LEVEL -1 WARNING FROM MKALIS *****
***** maximum number of table atoms exceeded
******************************************
BOMLEV ( -1) IS REACHED - TERMINATING. WRNLEV IS 5
I used Charmm version 39b2, which can treat "Maximum number of ATOMS:360720, and RESidues:120240". I found some suggestion from previous post:
"increase NMCATM = 12000 to something bigger in c33b2/source/fcm/dimens.fcm"
However, I could not find related file in Charmm version 39b2. Any suggestion to solve this problem? Thank you very much.