Dear Amber Users
I heated up my system slowly from 0-375K, when I checked density, pressure,temperature, kinetic & potential , & total energy, it seemed everything is fine with the system during the simulation but when I m sending the trajectory files to ptraj I always have this error: PTRAJ RMS: dumping RMSd vs time data
my ptraj file is:
trajin heat4.crd
trajin eq4.crd
trajin md4.crd
rms first out t1eq.rms :1-388.CA,C,N
strip :WAT
go
It would be grateful if anyone provide me with some more information about this problem. I checked the amber archive & tried to use that but it wasnt successful.
Regards
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Received on Sun Nov 05 2006 - 06:07:53 PST
