From: zeynab hosseini (hosseinizeynab93_at_gmail.com)
Date: Tue Sep 01 2020 - 13:29:11 CDT
Dear all
I want to use CHARMM36 (the latest version on July2020) to perform MD
simulation utilizing NAMD. The problem is that the "standalone stream file
for water and ions" (toppar_water_ions.str) for the latest version of C36
is not available in the NAMD format.The only available namd format
(toppar_water_ions_namd.str) does not contain the latest updates in the
last version of toppar_water_ions.str for C36(July 2020). Is there any way
that I can convert the .str file in the CHARMM format to the NAMD one? Or
any other suggestion?
As soon as I run the MD simulation with the latest toppar_water_ions.str,
I receive the following error massage:
FATAL ERROR: UNKNOWN PARAMETER IN CHARMM PARAMETER FILE
toppar_c36_jul20/toppar_water_ions.str
LINE=*set nat ?NATC*
Would be grateful if somebody guide me..
All the best,
Zeynab
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