Can I get rst file from dcd? - 02/04/11 03:39 PM

Dear Charmmers,

Suppose I forgot to write rst file.

Can I get one from the dcd?

Typical input will be as follows (shown the DYNA part only)

------------------------------

open write name traj.dcd unit 32

dyna cpt leap star time 0.002 nstep 20000 iseed 111111 nprint 5000 nsavc 5000 -

pconst pmxx 100. pmyy 100. pmzz 100. pref 1. -

hoover reft 300. tmass 1000. -

nsavv 0 inbfrq -1 iprfrq 100 -

iunrea -1 iunwri -1 iuncrd 32 iunvel -1 kunit -1 -

iasors 0 iasvel 1 iscvel 0 ichecw 0 echeck 1000

Thank you in advance -

Suppose I forgot to write rst file.

Can I get one from the dcd?

Typical input will be as follows (shown the DYNA part only)

------------------------------

open write name traj.dcd unit 32

dyna cpt leap star time 0.002 nstep 20000 iseed 111111 nprint 5000 nsavc 5000 -

pconst pmxx 100. pmyy 100. pmzz 100. pref 1. -

hoover reft 300. tmass 1000. -

nsavv 0 inbfrq -1 iprfrq 100 -

iunrea -1 iunwri -1 iuncrd 32 iunvel -1 kunit -1 -

iasors 0 iasvel 1 iscvel 0 ichecw 0 echeck 1000

Thank you in advance -